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116525-66-7 | 2-Thiophenecarboxylic acid, 3-(4-chlorophenyl)-4-cyano-5-(methylthio)-
CAS No: 116525-66-7 Catalog No: AG000COQ MDL No:MFCD00112478
Product Description
Catalog Number:
AG000COQ
Chemical Name:
2-Thiophenecarboxylic acid, 3-(4-chlorophenyl)-4-cyano-5-(methylthio)-
CAS Number:
116525-66-7
Molecular Formula:
C13H8ClNO2S2
Molecular Weight:
309.7911
MDL Number:
MFCD00112478
IUPAC Name:
3-(4-chlorophenyl)-4-cyano-5-methylsulfanylthiophene-2-carboxylic acid
InChI:
InChI=1S/C13H8ClNO2S2/c1-18-13-9(6-15)10(11(19-13)12(16)17)7-2-4-8(14)5-3-7/h2-5H,1H3,(H,16,17)
InChI Key:
CCQQTQYIJRVXIU-UHFFFAOYSA-N
SMILES:
N#Cc1c(SC)sc(c1c1ccc(cc1)Cl)C(=O)O
Properties
Complexity:
389
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
308.968g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
309.782g/mol
Monoisotopic Mass:
308.968g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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