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146137-93-1 | Benzo[b]thiophene-2-carboxylic acid, 5-cyano-, methyl ester
CAS No: 146137-93-1 Catalog No: AG001DPS MDL No:
Product Description
Catalog Number:
AG001DPS
Chemical Name:
Benzo[b]thiophene-2-carboxylic acid, 5-cyano-, methyl ester
CAS Number:
146137-93-1
Molecular Formula:
C11H7NO2S
Molecular Weight:
217.2438
IUPAC Name:
methyl 5-cyano-1-benzothiophene-2-carboxylate
InChI:
InChI=1S/C11H7NO2S/c1-14-11(13)10-5-8-4-7(6-12)2-3-9(8)15-10/h2-5H,1H3
InChI Key:
YFASDULUSJYUSP-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc2c(s1)ccc(c2)C#N
Properties
Complexity:
309
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
217.02g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
217.242g/mol
Monoisotopic Mass:
217.02g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
78.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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