AG000BSW

116170-85-5 | 4-Cyano-5-(methylthio)thiophene-2-carboxylic acid

AG000BSW

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CAS Number	116170-85-5
Catalog Number	AG000BSW(AGN-PC-0NYXVN)
Chemical Name	4-Cyano-5-(methylthio)thiophene-2-carboxylic acid
IUPAC Name	4-cyano-5-methylsulfanylthiophene-2-carboxylic acid
InChI	InChI=1S/C7H5NO2S2/c1-11-7-4(3-8)2-5(12-7)6(9)10/h2H,1H3,(H,9,10)
InChI Key	YRDBBAGWMJGPKF-UHFFFAOYSA-N
MDL Number	MFCD12026743
Molecular Formula	C7H5NO2S2
Molecular Weight	199.2501
SMILES	O=C(C1=CC(C#N)=C(SC)S1)O
Synonyms	116170-85-5, 4-Cyano-5-methylsulfanylthiophene-2-carboxylic acid, 4-cyano-5-(methylthio)thiophene-2-carboxylic acid, 4-cyano-5-(methylsulfanyl)thiophene-2-carboxylic acid, 4-Cyano-5-methylsulfanylthiophene-2-carboxylicacid, W-204894, 2-Thiophenecarboxylic acid, 4-cyano-5-(methylthio)-, ACMC-20e7wt, 4-cyano-5-methylthiothiophene-2-carboxylic acid, SCHEMBL741497, CTK0G0551, DTXSID50670712, YRDBBAGWMJGPKF-UHFFFAOYSA-N, BBL100966, FCH898170, SBB092488, STL554760, ZINC35605551, AKOS005256503, RP04212, RTR-002998, DB-060855, TR-002998, FT-0678876, Y7147, Y-9604, I04-3616, 4-Cyano-5-methylsulfanylthiophene-2-carboxylic acid, AldrichCPR, C7H5NO2S2,

Complexity	235
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	198.976g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	199.242g/mol
Monoisotopic Mass	198.976g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	115A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	\N
Hazard statements	H317-H319
Packing Group	\N
Precautionary statements	P280-P305+P351+P338
UN Code	\N

Certificate of Analysis

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