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Home > Pyridines > 102423-76-7
102423-76-7 | 3,5-Pyridinedicarbonitrile, 1,2-dihydro-6-mercapto-2-oxo-4-phenyl-
CAS No: 102423-76-7 Catalog No: AG0007FZ MDL No:
Product Description
Catalog Number:
AG0007FZ
Chemical Name:
3,5-Pyridinedicarbonitrile, 1,2-dihydro-6-mercapto-2-oxo-4-phenyl-
CAS Number:
102423-76-7
Molecular Formula:
C13H7N3OS
Molecular Weight:
253.2792
IUPAC Name:
2-oxo-4-phenyl-6-sulfanyl-1H-pyridine-3,5-dicarbonitrile
InChI:
InChI=1S/C13H7N3OS/c14-6-9-11(8-4-2-1-3-5-8)10(7-15)13(18)16-12(9)17/h1-5H,(H2,16,17,18)
InChI Key:
CGHAJZFWTFXRCN-UHFFFAOYSA-N
SMILES:
N#Cc1c(S)[nH]c(=O)c(c1c1ccccc1)C#N
Properties
Complexity:
549
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
253.031g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
253.279g/mol
Monoisotopic Mass:
253.031g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
77.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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