5-(4-chlorophenyl)-2-phenylsulfanylpyridine-3-carbonitrile

C18H11ClN2S — CID 1479153

IUPAC5-(4-chlorophenyl)-2-phenylsulfanylpyridine-3-carbonitrile
SMILESN#Cc1cc(-c2ccc(Cl)cc2)cnc1Sc1ccccc1
InChIInChI=1S/C18H11ClN2S/c19-16-8-6-13(7-9-16)15-10-14(11-20)18(21-12-15)22-17-4-2-1-3-5-17/h1-10,12H
InChIKeyAIXVTOVHLSCCHX-UHFFFAOYSA-N
MW322.82 g/mol
LogP5.42
Rot. Bonds3

About 5-(4-chlorophenyl)-2-phenylsulfanylpyridine-3-carbonitrile

5-(4-chlorophenyl)-2-phenylsulfanylpyridine-3-carbonitrile (PubChem CID 1479153) has the molecular formula C18H11ClN2S and a molecular weight of 322.82 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-phenylsulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-phenylsulfanylpyridine-3-carbonitrile
PubChem CID1479153
Molecular FormulaC18H11ClN2S
Molecular Weight322.82 g/mol
Exact Mass322.03
IUPAC Name5-(4-chlorophenyl)-2-phenylsulfanylpyridine-3-carbonitrile
SMILESN#Cc1cc(-c2ccc(Cl)cc2)cnc1Sc1ccccc1
InChIInChI=1S/C18H11ClN2S/c19-16-8-6-13(7-9-16)15-10-14(11-20)18(21-12-15)22-17-4-2-1-3-5-17/h1-10,12H
InChIKeyAIXVTOVHLSCCHX-UHFFFAOYSA-N
XLogP5.42
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.82
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-phenylsulfanylpyridine-3-carbonitrile?
The IUPAC name of 5-(4-chlorophenyl)-2-phenylsulfanylpyridine-3-carbonitrile (CID 1479153) is 5-(4-chlorophenyl)-2-phenylsulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 5-(4-chlorophenyl)-2-phenylsulfanylpyridine-3-carbonitrile?
The canonical SMILES for 5-(4-chlorophenyl)-2-phenylsulfanylpyridine-3-carbonitrile is N#Cc1cc(-c2ccc(Cl)cc2)cnc1Sc1ccccc1.
What is the InChIKey of 5-(4-chlorophenyl)-2-phenylsulfanylpyridine-3-carbonitrile?
The InChIKey is AIXVTOVHLSCCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN2S/c19-16-8-6-13(7-9-16)15-10-14(11-20)18(21-12-15)22-17-4-2-1-3-5-17/h1-10,12H.
What are the key properties of 5-(4-chlorophenyl)-2-phenylsulfanylpyridine-3-carbonitrile?
5-(4-chlorophenyl)-2-phenylsulfanylpyridine-3-carbonitrile has a molecular weight of 322.82 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-phenylsulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 1479153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).