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Home > Pyridines > 888968-32-9
888968-32-9 | Benzoic acid,3-[(4-cyano-2-pyridinyl)thio]-
CAS No: 888968-32-9 Catalog No: AG0049IY MDL No:
Product Description
Catalog Number:
AG0049IY
Chemical Name:
Benzoic acid,3-[(4-cyano-2-pyridinyl)thio]-
CAS Number:
888968-32-9
Molecular Formula:
C13H8N2O2S
Molecular Weight:
256.2798
IUPAC Name:
3-(4-cyanopyridin-2-yl)sulfanylbenzoic acid
InChI:
InChI=1S/C13H8N2O2S/c14-8-9-4-5-15-12(6-9)18-11-3-1-2-10(7-11)13(16)17/h1-7H,(H,16,17)
InChI Key:
BHISMDNETRVLDY-UHFFFAOYSA-N
SMILES:
N#Cc1ccnc(c1)Sc1cccc(c1)C(=O)O
Properties
Complexity:
352
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
256.031g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
256.279g/mol
Monoisotopic Mass:
256.031g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
99.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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