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29529-86-0 | 2-Propenoic acid, 2-mercapto-3-(2-pyridinyl)-
CAS No: 29529-86-0 Catalog No: AG002YMV MDL No:
Product Description
Catalog Number:
AG002YMV
Chemical Name:
2-Propenoic acid, 2-mercapto-3-(2-pyridinyl)-
CAS Number:
29529-86-0
Molecular Formula:
C8H7NO2S
Molecular Weight:
181.2117
IUPAC Name:
(Z)-3-pyridin-2-yl-2-sulfanylprop-2-enoic acid
InChI:
InChI=1S/C8H7NO2S/c10-8(11)7(12)5-6-3-1-2-4-9-6/h1-5,12H,(H,10,11)/b7-5-
InChI Key:
QIIUNXXWABMNOE-ALCCZGGFSA-N
SMILES:
OC(=O)C(=Cc1ccccn1)S
Properties
Complexity:
203
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
181.02g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
181.209g/mol
Monoisotopic Mass:
181.02g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
51.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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