2-(4-chlorophenyl)sulfanyl-5-phenylpyridine-3-carbonitrile

C18H11ClN2S — CID 3738180

IUPAC2-(4-chlorophenyl)sulfanyl-5-phenylpyridine-3-carbonitrile
SMILESN#Cc1cc(-c2ccccc2)cnc1Sc1ccc(Cl)cc1
InChIInChI=1S/C18H11ClN2S/c19-16-6-8-17(9-7-16)22-18-14(11-20)10-15(12-21-18)13-4-2-1-3-5-13/h1-10,12H
InChIKeyHWJXZNHNXCEGOP-UHFFFAOYSA-N
MW322.82 g/mol
LogP5.42
Rot. Bonds3

About 2-(4-chlorophenyl)sulfanyl-5-phenylpyridine-3-carbonitrile

2-(4-chlorophenyl)sulfanyl-5-phenylpyridine-3-carbonitrile (PubChem CID 3738180) has the molecular formula C18H11ClN2S and a molecular weight of 322.82 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-5-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-5-phenylpyridine-3-carbonitrile
PubChem CID3738180
Molecular FormulaC18H11ClN2S
Molecular Weight322.82 g/mol
Exact Mass322.03
IUPAC Name2-(4-chlorophenyl)sulfanyl-5-phenylpyridine-3-carbonitrile
SMILESN#Cc1cc(-c2ccccc2)cnc1Sc1ccc(Cl)cc1
InChIInChI=1S/C18H11ClN2S/c19-16-6-8-17(9-7-16)22-18-14(11-20)10-15(12-21-18)13-4-2-1-3-5-13/h1-10,12H
InChIKeyHWJXZNHNXCEGOP-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 2-(4-chlorophenyl)sulfanyl-5-phenylpyridine-3-carbonitrile?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-5-phenylpyridine-3-carbonitrile (CID 3738180) is 2-(4-chlorophenyl)sulfanyl-5-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-5-phenylpyridine-3-carbonitrile?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-5-phenylpyridine-3-carbonitrile is N#Cc1cc(-c2ccccc2)cnc1Sc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-5-phenylpyridine-3-carbonitrile?
The InChIKey is HWJXZNHNXCEGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN2S/c19-16-6-8-17(9-7-16)22-18-14(11-20)10-15(12-21-18)13-4-2-1-3-5-13/h1-10,12H.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-5-phenylpyridine-3-carbonitrile?
2-(4-chlorophenyl)sulfanyl-5-phenylpyridine-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 2-(4-chlorophenyl)sulfanyl-5-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 3738180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).