2-[(3-chloro-2-pyridinyl)sulfanyl]-5-methylbenzonitrile

C13H9ClN2S — CID 107930995

IUPAC2-[(3-chloro-2-pyridinyl)sulfanyl]-5-methylbenzonitrile
SMILESCc1ccc(Sc2ncccc2Cl)c(C#N)c1
InChIInChI=1S/C13H9ClN2S/c1-9-4-5-12(10(7-9)8-15)17-13-11(14)3-2-6-16-13/h2-7H,1H3
InChIKeyHSQUVNPQPLFVPU-UHFFFAOYSA-N
MW260.75 g/mol
LogP4.07
Rot. Bonds2

About 2-[(3-chloro-2-pyridinyl)sulfanyl]-5-methylbenzonitrile

2-[(3-chloro-2-pyridinyl)sulfanyl]-5-methylbenzonitrile (PubChem CID 107930995) has the molecular formula C13H9ClN2S and a molecular weight of 260.75 g/mol. Its IUPAC name is 2-[(3-chloro-2-pyridinyl)sulfanyl]-5-methylbenzonitrile.

Molecular Properties

Compound Name2-[(3-chloro-2-pyridinyl)sulfanyl]-5-methylbenzonitrile
PubChem CID107930995
Molecular FormulaC13H9ClN2S
Molecular Weight260.75 g/mol
Exact Mass260.02
IUPAC Name2-[(3-chloro-2-pyridinyl)sulfanyl]-5-methylbenzonitrile
SMILESCc1ccc(Sc2ncccc2Cl)c(C#N)c1
InChIInChI=1S/C13H9ClN2S/c1-9-4-5-12(10(7-9)8-15)17-13-11(14)3-2-6-16-13/h2-7H,1H3
InChIKeyHSQUVNPQPLFVPU-UHFFFAOYSA-N
XLogP4.07
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.75
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(3-chloro-2-pyridinyl)sulfanyl]-5-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-pyridinyl)sulfanyl]-5-methylbenzonitrile?
The IUPAC name of 2-[(3-chloro-2-pyridinyl)sulfanyl]-5-methylbenzonitrile (CID 107930995) is 2-[(3-chloro-2-pyridinyl)sulfanyl]-5-methylbenzonitrile.
What is the SMILES notation for 2-[(3-chloro-2-pyridinyl)sulfanyl]-5-methylbenzonitrile?
The canonical SMILES for 2-[(3-chloro-2-pyridinyl)sulfanyl]-5-methylbenzonitrile is Cc1ccc(Sc2ncccc2Cl)c(C#N)c1.
What is the InChIKey of 2-[(3-chloro-2-pyridinyl)sulfanyl]-5-methylbenzonitrile?
The InChIKey is HSQUVNPQPLFVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2S/c1-9-4-5-12(10(7-9)8-15)17-13-11(14)3-2-6-16-13/h2-7H,1H3.
What are the key properties of 2-[(3-chloro-2-pyridinyl)sulfanyl]-5-methylbenzonitrile?
2-[(3-chloro-2-pyridinyl)sulfanyl]-5-methylbenzonitrile has a molecular weight of 260.75 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-pyridinyl)sulfanyl]-5-methylbenzonitrile is sourced from PubChem (CID 107930995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).