2-benzylsulfanylpyridine-3-carbonitrile

C13H10N2S — CID 501238

IUPAC2-benzylsulfanylpyridine-3-carbonitrile
SMILESN#Cc1cccnc1SCc1ccccc1
InChIInChI=1S/C13H10N2S/c14-9-12-7-4-8-15-13(12)16-10-11-5-2-1-3-6-11/h1-8H,10H2
InChIKeyXMKZNELJNRWNDM-UHFFFAOYSA-N
MW226.30 g/mol
LogP3.25
Rot. Bonds3

About 2-benzylsulfanylpyridine-3-carbonitrile

2-benzylsulfanylpyridine-3-carbonitrile (PubChem CID 501238) has the molecular formula C13H10N2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-benzylsulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-benzylsulfanylpyridine-3-carbonitrile
PubChem CID501238
Molecular FormulaC13H10N2S
Molecular Weight226.30 g/mol
Exact Mass226.06
IUPAC Name2-benzylsulfanylpyridine-3-carbonitrile
SMILESN#Cc1cccnc1SCc1ccccc1
InChIInChI=1S/C13H10N2S/c14-9-12-7-4-8-15-13(12)16-10-11-5-2-1-3-6-11/h1-8H,10H2
InChIKeyXMKZNELJNRWNDM-UHFFFAOYSA-N
XLogP3.25
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-benzylsulfanylpyridine-3-carbonitrile 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-benzylsulfanylpyridine-3-carbonitrile?
The IUPAC name of 2-benzylsulfanylpyridine-3-carbonitrile (CID 501238) is 2-benzylsulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 2-benzylsulfanylpyridine-3-carbonitrile?
The canonical SMILES for 2-benzylsulfanylpyridine-3-carbonitrile is N#Cc1cccnc1SCc1ccccc1.
What is the InChIKey of 2-benzylsulfanylpyridine-3-carbonitrile?
The InChIKey is XMKZNELJNRWNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2S/c14-9-12-7-4-8-15-13(12)16-10-11-5-2-1-3-6-11/h1-8H,10H2.
What are the key properties of 2-benzylsulfanylpyridine-3-carbonitrile?
2-benzylsulfanylpyridine-3-carbonitrile has a molecular weight of 226.30 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 501238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).