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116170-85-5 | 2-Thiophenecarboxylic acid, 4-cyano-5-(methylthio)-
CAS No: 116170-85-5 Catalog No: AG000BSW MDL No:MFCD12026743
Product Description
Catalog Number:
AG000BSW
Chemical Name:
2-Thiophenecarboxylic acid, 4-cyano-5-(methylthio)-
CAS Number:
116170-85-5
Molecular Formula:
C7H5NO2S2
Molecular Weight:
199.2501
MDL Number:
MFCD12026743
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
SMILES:
CSc1sc(cc1C#N)C(=O)O
Properties
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
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