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114070-52-9 | 2-Pyridinecarboxylic acid, 1,4-dihydro-4-thioxo-, methyl ester
CAS No: 114070-52-9 Catalog No: AG000AGS MDL No:
Product Description
Catalog Number:
AG000AGS
Chemical Name:
2-Pyridinecarboxylic acid, 1,4-dihydro-4-thioxo-, methyl ester
CAS Number:
114070-52-9
Molecular Formula:
C7H7NO2S
Molecular Weight:
169.2010
IUPAC Name:
methyl 4-sulfanylidene-1H-pyridine-2-carboxylate
InChI:
InChI=1S/C7H7NO2S/c1-10-7(9)6-4-5(11)2-3-8-6/h2-4H,1H3,(H,8,11)
InChI Key:
QRYJBCPCELXZPL-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(=S)cc[nH]1
Properties
Complexity:
255
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
169.02g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
169.198g/mol
Monoisotopic Mass:
169.02g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
70.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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