Isothiocyanates

Organosulfur compounds that contain a sulfur atom bonded to a carbon atom that is bonded to a nitrogen atom via two double bonds in the following structure: S=C=N.

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1 – 15 of 406 results

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Allyl isothiocyanate, 94%, stab.

CAS: 57-06-7 Molecular Formula: C4H5NS Molecular Weight (g/mol): 99.151 MDL Number: MFCD00004822 InChI Key: ZOJBYZNEUISWFT-UHFFFAOYSA-N Synonym: allyl isothiocyanate,mustard oil,redskin,allylsenevol,allylsenfoel,allyl mustard oil,oleum sinapis,oil of mustard,allylsevenolum,senfoel PubChem CID: 5971 ChEBI: CHEBI:73224 IUPAC Name: 3-isothiocyanatoprop-1-ene SMILES: C=CCN=C=S

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PubChem CID	5971
CAS	57-06-7
Molecular Weight (g/mol)	99.151
ChEBI	CHEBI:73224
MDL Number	MFCD00004822
SMILES	C=CCN=C=S
Synonym	allyl isothiocyanate,mustard oil,redskin,allylsenevol,allylsenfoel,allyl mustard oil,oleum sinapis,oil of mustard,allylsevenolum,senfoel
IUPAC Name	3-isothiocyanatoprop-1-ene
InChI Key	ZOJBYZNEUISWFT-UHFFFAOYSA-N
Molecular Formula	C4H5NS

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Benzyl isothiocyanate, 98%

CAS: 622-78-6 Molecular Formula: C8H7NS Molecular Weight (g/mol): 149.211 MDL Number: MFCD00004819 InChI Key: MDKCFLQDBWCQCV-UHFFFAOYSA-N Synonym: benzyl isothiocyanate,isothiocyanatomethyl benzene,benzyl mustard oil,benzylisothiocyanate,benzylsenfoel,tromacaps,tromalyt,urogran,isothiocyanic acid, benzyl ester,benzyl-isothiocyanate PubChem CID: 2346 ChEBI: CHEBI:17484 IUPAC Name: isothiocyanatomethylbenzene SMILES: C1=CC=C(C=C1)CN=C=S

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Specifications

PubChem CID	2346
CAS	622-78-6
Molecular Weight (g/mol)	149.211
ChEBI	CHEBI:17484
MDL Number	MFCD00004819
SMILES	C1=CC=C(C=C1)CN=C=S
Synonym	benzyl isothiocyanate,isothiocyanatomethyl benzene,benzyl mustard oil,benzylisothiocyanate,benzylsenfoel,tromacaps,tromalyt,urogran,isothiocyanic acid, benzyl ester,benzyl-isothiocyanate
IUPAC Name	isothiocyanatomethylbenzene
InChI Key	MDKCFLQDBWCQCV-UHFFFAOYSA-N
Molecular Formula	C8H7NS

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Phenyl isothiocyanate, 98%

CAS: 103-72-0 Molecular Formula: C7H5NS Molecular Weight (g/mol): 135.18 MDL Number: MFCD00004798 InChI Key: QKFJKGMPGYROCL-UHFFFAOYSA-N Synonym: phenyl isothiocyanate,phenylisothiocyanate,thiocarbanil,phenyl mustard oil,benzene, isothiocyanato,pitc,isothiocyanic acid phenyl ester,benzene-1-isothiocyanate,phenylsenfoel,phenyl thioisocyanate PubChem CID: 7673 ChEBI: CHEBI:85103 IUPAC Name: isothiocyanatobenzene SMILES: S=C=NC1=CC=CC=C1

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Specifications

PubChem CID	7673
CAS	103-72-0
Molecular Weight (g/mol)	135.18
ChEBI	CHEBI:85103
MDL Number	MFCD00004798
SMILES	S=C=NC1=CC=CC=C1
Synonym	phenyl isothiocyanate,phenylisothiocyanate,thiocarbanil,phenyl mustard oil,benzene, isothiocyanato,pitc,isothiocyanic acid phenyl ester,benzene-1-isothiocyanate,phenylsenfoel,phenyl thioisocyanate
IUPAC Name	isothiocyanatobenzene
InChI Key	QKFJKGMPGYROCL-UHFFFAOYSA-N
Molecular Formula	C7H5NS

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Allyl isothiocyanate, 94%, stabilized with 0.01% alpha-tocopherol

CAS: 57-06-7 MDL Number: MFCD00004822 InChI Key: ZOJBYZNEUISWFT-UHFFFAOYSA-N Synonym: allyl isothiocyanate,mustard oil,redskin,allylsenevol,allylsenfoel,allyl mustard oil,oleum sinapis,oil of mustard,allylsevenolum,senfoel PubChem CID: 5971 ChEBI: CHEBI:73224 IUPAC Name: 3-isothiocyanatoprop-1-ene SMILES: C=CCN=C=S

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Specifications

PubChem CID	5971
CAS	57-06-7
ChEBI	CHEBI:73224
MDL Number	MFCD00004822
SMILES	C=CCN=C=S
Synonym	allyl isothiocyanate,mustard oil,redskin,allylsenevol,allylsenfoel,allyl mustard oil,oleum sinapis,oil of mustard,allylsevenolum,senfoel
IUPAC Name	3-isothiocyanatoprop-1-ene
InChI Key	ZOJBYZNEUISWFT-UHFFFAOYSA-N

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4-Nitrophenyl isothiocyanate, 97%

CAS: 2131-61-5 Molecular Formula: C7H4N2O2S Molecular Weight (g/mol): 180.181 MDL Number: MFCD00007307 InChI Key: NXHSSIGRWJENBH-UHFFFAOYSA-N Synonym: 4-nitrophenyl isothiocyanate,4-nitrophenylisothiocyanate,p-nitrophenyl isothiocyanate,benzene, 1-isothiocyanato-4-nitro,isothiocyanic acid 4-nitrophenyl ester,1-isothiocyanato-4-nitro-benzene,4-nitrobenzenisothiocyanate,4-nitrophenyl isothiocyanate 25gr,pubchem13428,4nitrophenyl isothiocyanate PubChem CID: 75044 IUPAC Name: 1-isothiocyanato-4-nitrobenzene SMILES: C1=CC(=CC=C1N=C=S)[N+](=O)[O-]

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Specifications

PubChem CID	75044
CAS	2131-61-5
Molecular Weight (g/mol)	180.181
MDL Number	MFCD00007307
SMILES	C1=CC(=CC=C1N=C=S)[N+](=O)[O-]
Synonym	4-nitrophenyl isothiocyanate,4-nitrophenylisothiocyanate,p-nitrophenyl isothiocyanate,benzene, 1-isothiocyanato-4-nitro,isothiocyanic acid 4-nitrophenyl ester,1-isothiocyanato-4-nitro-benzene,4-nitrobenzenisothiocyanate,4-nitrophenyl isothiocyanate 25gr,pubchem13428,4nitrophenyl isothiocyanate
IUPAC Name	1-isothiocyanato-4-nitrobenzene
InChI Key	NXHSSIGRWJENBH-UHFFFAOYSA-N
Molecular Formula	C7H4N2O2S

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Ethyl isothiocyanate, 96%

CAS: 542-85-8 Molecular Formula: C₃H₅NS Molecular Weight (g/mol): 87.14 MDL Number: MFCD00004820 InChI Key: HBNYJWAFDZLWRS-UHFFFAOYSA-N Synonym: ethyl isothiocyanate,ethane, isothiocyanato,ethyl mustard oil,ethylisothiocyanate,isothiocyanic acid, ethyl ester,unii-3284mj2t8p,ccris 7323,ethylisothio-cyanate,isothiocyanato-ethane PubChem CID: 10966 ChEBI: CHEBI:85098 IUPAC Name: isothiocyanatoethane SMILES: CCN=C=S

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Specifications

PubChem CID	10966
CAS	542-85-8
Molecular Weight (g/mol)	87.14
ChEBI	CHEBI:85098
MDL Number	MFCD00004820
SMILES	CCN=C=S
Synonym	ethyl isothiocyanate,ethane, isothiocyanato,ethyl mustard oil,ethylisothiocyanate,isothiocyanic acid, ethyl ester,unii-3284mj2t8p,ccris 7323,ethylisothio-cyanate,isothiocyanato-ethane
IUPAC Name	isothiocyanatoethane
InChI Key	HBNYJWAFDZLWRS-UHFFFAOYSA-N
Molecular Formula	C₃H₅NS

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o-Tolyl isothiocyanate, 98%

CAS: 614-69-7 Molecular Formula: C8H7NS Molecular Weight (g/mol): 149.211 MDL Number: MFCD00004802 InChI Key: JYKYYPPZLPVIBY-UHFFFAOYSA-N Synonym: 2-methylphenyl isothiocyanate,o-tolyl isothiocyanate,2-tolyl isothiocyanate,o-tolylisothiocyanate,benzene, 1-isothiocyanato-2-methyl,1-isothiocyanato-2-methyl-benzene,2-methylphenylisothiocyanate,isothiocyanic acid o-tolyl ester,isothiocyanic acid, o-tolyl ester,2-methylbenzenisothiocyanate PubChem CID: 69195 IUPAC Name: 1-isothiocyanato-2-methylbenzene SMILES: CC1=CC=CC=C1N=C=S

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Specifications

PubChem CID	69195
CAS	614-69-7
Molecular Weight (g/mol)	149.211
MDL Number	MFCD00004802
SMILES	CC1=CC=CC=C1N=C=S
Synonym	2-methylphenyl isothiocyanate,o-tolyl isothiocyanate,2-tolyl isothiocyanate,o-tolylisothiocyanate,benzene, 1-isothiocyanato-2-methyl,1-isothiocyanato-2-methyl-benzene,2-methylphenylisothiocyanate,isothiocyanic acid o-tolyl ester,isothiocyanic acid, o-tolyl ester,2-methylbenzenisothiocyanate
IUPAC Name	1-isothiocyanato-2-methylbenzene
InChI Key	JYKYYPPZLPVIBY-UHFFFAOYSA-N
Molecular Formula	C8H7NS

4-(1H-Pyrazol-1-yl)phenyl isothiocyanate, 97%, Thermo Scientific™

CAS: 352018-96-3 Molecular Formula: C10H7N3S Molecular Weight (g/mol): 201.25 MDL Number: MFCD02681939 InChI Key: GLAOJNMWLIFKCG-UHFFFAOYSA-N Synonym: 4-1h-pyrazol-1-yl phenyl isothiocyanate,1-4-isothiocyanatophenyl pyrazole,4-1h-pyrazol-1-yl phenylisothiocyanate,1h-pyrazole,1-4-isothiocyanatophenyl,1h-pyrazole, 1-4-isothiocyanatophenyl,4-pyrazolylbenzenisothiocyanate,4-1h-pyrazole-1-yl phenyl isothiocyanate PubChem CID: 2776478 IUPAC Name: 1-(4-isothiocyanatophenyl)pyrazole SMILES: S=C=NC1=CC=C(C=C1)N1C=CC=N1

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Specifications

PubChem CID	2776478
CAS	352018-96-3
Molecular Weight (g/mol)	201.25
MDL Number	MFCD02681939
SMILES	S=C=NC1=CC=C(C=C1)N1C=CC=N1
Synonym	4-1h-pyrazol-1-yl phenyl isothiocyanate,1-4-isothiocyanatophenyl pyrazole,4-1h-pyrazol-1-yl phenylisothiocyanate,1h-pyrazole,1-4-isothiocyanatophenyl,1h-pyrazole, 1-4-isothiocyanatophenyl,4-pyrazolylbenzenisothiocyanate,4-1h-pyrazole-1-yl phenyl isothiocyanate
IUPAC Name	1-(4-isothiocyanatophenyl)pyrazole
InChI Key	GLAOJNMWLIFKCG-UHFFFAOYSA-N
Molecular Formula	C10H7N3S

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Isobutyl isothiocyanate, 97%

CAS: 591-82-2 Molecular Formula: C5H9NS Molecular Weight (g/mol): 115.194 MDL Number: MFCD00022062 InChI Key: NSDDRJXKROCWRZ-UHFFFAOYSA-N Synonym: isobutyl isothiocyanate,i-butyl isothiocyanate,isobutylisothiocyanate,2-methylpropyl isothiocyanate,isothiocyanic acid, isobutyl ester,1-isothiocyanato-2-methyl-propane,unii-a498zc6z4f,isothiocyanic acid isobutyl ester,propane, 1-isothiocyanato-2-methyl,propane, 1-isothiocyanato-2-methyl-9ci PubChem CID: 68960 IUPAC Name: 1-isothiocyanato-2-methylpropane SMILES: CC(C)CN=C=S

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Specifications

PubChem CID	68960
CAS	591-82-2
Molecular Weight (g/mol)	115.194
MDL Number	MFCD00022062
SMILES	CC(C)CN=C=S
Synonym	isobutyl isothiocyanate,i-butyl isothiocyanate,isobutylisothiocyanate,2-methylpropyl isothiocyanate,isothiocyanic acid, isobutyl ester,1-isothiocyanato-2-methyl-propane,unii-a498zc6z4f,isothiocyanic acid isobutyl ester,propane, 1-isothiocyanato-2-methyl,propane, 1-isothiocyanato-2-methyl-9ci
IUPAC Name	1-isothiocyanato-2-methylpropane
InChI Key	NSDDRJXKROCWRZ-UHFFFAOYSA-N
Molecular Formula	C5H9NS

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Isopropyl isothiocyanate, 97%

CAS: 2253-73-8 Molecular Formula: C4H7NS Molecular Weight (g/mol): 101.167 MDL Number: MFCD00037830 InChI Key: VHBFEIBMZHEWSX-UHFFFAOYSA-N Synonym: isopropyl isothiocyanate,isothiocyanic acid isopropyl ester,isopropylisothiocyanate,propane, 2-isothiocyanato,unii-46561pkp9t,isopropyl mustard oil,2-isothiocyanato-propane,propan-2-isothiocyanate,ipncs,isopropyl isothiocya PubChem CID: 75263 IUPAC Name: 2-isothiocyanatopropane SMILES: CC(C)N=C=S

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Specifications

PubChem CID	75263
CAS	2253-73-8
Molecular Weight (g/mol)	101.167
MDL Number	MFCD00037830
SMILES	CC(C)N=C=S
Synonym	isopropyl isothiocyanate,isothiocyanic acid isopropyl ester,isopropylisothiocyanate,propane, 2-isothiocyanato,unii-46561pkp9t,isopropyl mustard oil,2-isothiocyanato-propane,propan-2-isothiocyanate,ipncs,isopropyl isothiocya
IUPAC Name	2-isothiocyanatopropane
InChI Key	VHBFEIBMZHEWSX-UHFFFAOYSA-N
Molecular Formula	C4H7NS

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Benzyl isothiocyanate, 98%

CAS: 622-78-6 Molecular Formula: C₈H₇NS Molecular Weight (g/mol): 149.22 MDL Number: MFCD00004819 InChI Key: MDKCFLQDBWCQCV-UHFFFAOYSA-N Synonym: benzyl isothiocyanate,isothiocyanatomethyl benzene,benzyl mustard oil,benzylisothiocyanate,benzylsenfoel,tromacaps,tromalyt,urogran,isothiocyanic acid, benzyl ester,benzyl-isothiocyanate PubChem CID: 2346 ChEBI: CHEBI:17484 IUPAC Name: isothiocyanatomethylbenzene SMILES: C1=CC=C(C=C1)CN=C=S

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Specifications

PubChem CID	2346
CAS	622-78-6
Molecular Weight (g/mol)	149.22
ChEBI	CHEBI:17484
MDL Number	MFCD00004819
SMILES	C1=CC=C(C=C1)CN=C=S
Synonym	benzyl isothiocyanate,isothiocyanatomethyl benzene,benzyl mustard oil,benzylisothiocyanate,benzylsenfoel,tromacaps,tromalyt,urogran,isothiocyanic acid, benzyl ester,benzyl-isothiocyanate
IUPAC Name	isothiocyanatomethylbenzene
InChI Key	MDKCFLQDBWCQCV-UHFFFAOYSA-N
Molecular Formula	C₈H₇NS

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1-Butyl isothiocyanate, 98+%

CAS: 592-82-5 Molecular Formula: C5H9NS Molecular Weight (g/mol): 115.19 MDL Number: MFCD00004824 InChI Key: LIMQQADUEULBSO-UHFFFAOYSA-N Synonym: butyl isothiocyanate,n-butyl isothiocyanate,butyl mustard oil,butane, 1-isothiocyanato,1-butyl isothiocyanate,butylisothiocyanate,isothiocyanic acid, butyl ester,isothiocyanic acid n-butyl ester,1-isothiocyanato-butane,butanisothiocyanate PubChem CID: 11613 ChEBI: CHEBI:50534 IUPAC Name: 1-isothiocyanatobutane SMILES: CCCCN=C=S

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Specifications

PubChem CID	11613
CAS	592-82-5
Molecular Weight (g/mol)	115.19
ChEBI	CHEBI:50534
MDL Number	MFCD00004824
SMILES	CCCCN=C=S
Synonym	butyl isothiocyanate,n-butyl isothiocyanate,butyl mustard oil,butane, 1-isothiocyanato,1-butyl isothiocyanate,butylisothiocyanate,isothiocyanic acid, butyl ester,isothiocyanic acid n-butyl ester,1-isothiocyanato-butane,butanisothiocyanate
IUPAC Name	1-isothiocyanatobutane
InChI Key	LIMQQADUEULBSO-UHFFFAOYSA-N
Molecular Formula	C5H9NS

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Ethyl isothiocyanate, 97%

CAS: 542-85-8 Molecular Formula: C3H5NS Molecular Weight (g/mol): 87.14 MDL Number: MFCD00004820 InChI Key: HBNYJWAFDZLWRS-UHFFFAOYSA-N Synonym: ethyl isothiocyanate,ethane, isothiocyanato,ethyl mustard oil,ethylisothiocyanate,isothiocyanic acid, ethyl ester,unii-3284mj2t8p,ccris 7323,ethylisothio-cyanate,isothiocyanato-ethane PubChem CID: 10966 ChEBI: CHEBI:85098 IUPAC Name: isothiocyanatoethane SMILES: CCN=C=S

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Specifications

PubChem CID	10966
CAS	542-85-8
Molecular Weight (g/mol)	87.14
ChEBI	CHEBI:85098
MDL Number	MFCD00004820
SMILES	CCN=C=S
Synonym	ethyl isothiocyanate,ethane, isothiocyanato,ethyl mustard oil,ethylisothiocyanate,isothiocyanic acid, ethyl ester,unii-3284mj2t8p,ccris 7323,ethylisothio-cyanate,isothiocyanato-ethane
IUPAC Name	isothiocyanatoethane
InChI Key	HBNYJWAFDZLWRS-UHFFFAOYSA-N
Molecular Formula	C3H5NS

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4-(Ethoxycarbonyl)phenyl isothiocyanate, 97%

CAS: 1205-06-7 Molecular Formula: C10H9NO2S Molecular Weight (g/mol): 207.247 MDL Number: MFCD00022058 InChI Key: MLOJHUCMCKBDLV-UHFFFAOYSA-N Synonym: 4-ethoxycarbonylphenyl isothiocyanate,4-ethoxycarbonylphenylisothiocyanate,benzoic acid, 4-isothiocyanato-, ethyl ester,4-ethoxycarbonyl phenyl isothiocyanate,ethyl p-isothiocyanatobenzoate,4-ethoxycarbonylphenyl-isothiocyanate,benzoic acid,4-isothiocyanato-, ethyl ester,acmc-1brcn,p-carbethoxyphenylisothiocyanate,# PubChem CID: 71003 IUPAC Name: ethyl 4-isothiocyanatobenzoate SMILES: CCOC(=O)C1=CC=C(C=C1)N=C=S

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Specifications

PubChem CID	71003
CAS	1205-06-7
Molecular Weight (g/mol)	207.247
MDL Number	MFCD00022058
SMILES	CCOC(=O)C1=CC=C(C=C1)N=C=S
Synonym	4-ethoxycarbonylphenyl isothiocyanate,4-ethoxycarbonylphenylisothiocyanate,benzoic acid, 4-isothiocyanato-, ethyl ester,4-ethoxycarbonyl phenyl isothiocyanate,ethyl p-isothiocyanatobenzoate,4-ethoxycarbonylphenyl-isothiocyanate,benzoic acid,4-isothiocyanato-, ethyl ester,acmc-1brcn,p-carbethoxyphenylisothiocyanate,#
IUPAC Name	ethyl 4-isothiocyanatobenzoate
InChI Key	MLOJHUCMCKBDLV-UHFFFAOYSA-N
Molecular Formula	C10H9NO2S

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3-Carboxyphenyl isothiocyanate, 97%

CAS: 2131-63-7 Molecular Formula: C8H5NO2S Molecular Weight (g/mol): 179.193 MDL Number: MFCD00041367 InChI Key: PJRBPKOOGLKPFB-UHFFFAOYSA-N Synonym: 3-carboxyphenyl isothiocyanate,3-carboxyphenylisothiocyanate,benzoic acid, 3-isothiocyanato,benzoic acid,3-isothiocyanato,acmc-20an7x,m-carboxyphenyl isothiocyanate,3-isothiocyanato-benzoic acid,# PubChem CID: 75046 IUPAC Name: 3-isothiocyanatobenzoic acid SMILES: C1=CC(=CC(=C1)N=C=S)C(=O)O

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Specifications

PubChem CID	75046
CAS	2131-63-7
Molecular Weight (g/mol)	179.193
MDL Number	MFCD00041367
SMILES	C1=CC(=CC(=C1)N=C=S)C(=O)O
Synonym	3-carboxyphenyl isothiocyanate,3-carboxyphenylisothiocyanate,benzoic acid, 3-isothiocyanato,benzoic acid,3-isothiocyanato,acmc-20an7x,m-carboxyphenyl isothiocyanate,3-isothiocyanato-benzoic acid,#
IUPAC Name	3-isothiocyanatobenzoic acid
InChI Key	PJRBPKOOGLKPFB-UHFFFAOYSA-N
Molecular Formula	C8H5NO2S

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