2-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]acetonitrile

C13H9ClN2S — CID 826782

IUPAC2-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]acetonitrile
SMILESN#CCc1cccnc1Sc1ccc(Cl)cc1
InChIInChI=1S/C13H9ClN2S/c14-11-3-5-12(6-4-11)17-13-10(7-8-15)2-1-9-16-13/h1-6,9H,7H2
InChIKeyWADUJQVSBLDDEE-UHFFFAOYSA-N
MW260.75 g/mol
LogP3.95
Rot. Bonds3

About 2-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]acetonitrile

2-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]acetonitrile (PubChem CID 826782) has the molecular formula C13H9ClN2S and a molecular weight of 260.75 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]acetonitrile
PubChem CID826782
Molecular FormulaC13H9ClN2S
Molecular Weight260.75 g/mol
Exact Mass260.02
IUPAC Name2-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]acetonitrile
SMILESN#CCc1cccnc1Sc1ccc(Cl)cc1
InChIInChI=1S/C13H9ClN2S/c14-11-3-5-12(6-4-11)17-13-10(7-8-15)2-1-9-16-13/h1-6,9H,7H2
InChIKeyWADUJQVSBLDDEE-UHFFFAOYSA-N
XLogP3.95
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.75
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]acetonitrile (CID 826782) is 2-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]acetonitrile is N#CCc1cccnc1Sc1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]acetonitrile?
The InChIKey is WADUJQVSBLDDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2S/c14-11-3-5-12(6-4-11)17-13-10(7-8-15)2-1-9-16-13/h1-6,9H,7H2.
What are the key properties of 2-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]acetonitrile?
2-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]acetonitrile has a molecular weight of 260.75 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]acetonitrile is sourced from PubChem (CID 826782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).