3-methyl-2-pyridin-2-ylsulfanylbenzonitrile

C13H10N2S — CID 107110785

IUPAC3-methyl-2-pyridin-2-ylsulfanylbenzonitrile
SMILESCc1cccc(C#N)c1Sc1ccccn1
InChIInChI=1S/C13H10N2S/c1-10-5-4-6-11(9-14)13(10)16-12-7-2-3-8-15-12/h2-8H,1H3
InChIKeyCADHMMAEFZXSLB-UHFFFAOYSA-N
MW226.30 g/mol
LogP3.41
Rot. Bonds2

About 3-methyl-2-pyridin-2-ylsulfanylbenzonitrile

3-methyl-2-pyridin-2-ylsulfanylbenzonitrile (PubChem CID 107110785) has the molecular formula C13H10N2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 3-methyl-2-pyridin-2-ylsulfanylbenzonitrile.

Molecular Properties

Compound Name3-methyl-2-pyridin-2-ylsulfanylbenzonitrile
PubChem CID107110785
Molecular FormulaC13H10N2S
Molecular Weight226.30 g/mol
Exact Mass226.06
IUPAC Name3-methyl-2-pyridin-2-ylsulfanylbenzonitrile
SMILESCc1cccc(C#N)c1Sc1ccccn1
InChIInChI=1S/C13H10N2S/c1-10-5-4-6-11(9-14)13(10)16-12-7-2-3-8-15-12/h2-8H,1H3
InChIKeyCADHMMAEFZXSLB-UHFFFAOYSA-N
XLogP3.41
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-methyl-2-pyridin-2-ylsulfanylbenzonitrile 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 3-methyl-2-pyridin-2-ylsulfanylbenzonitrile?
The IUPAC name of 3-methyl-2-pyridin-2-ylsulfanylbenzonitrile (CID 107110785) is 3-methyl-2-pyridin-2-ylsulfanylbenzonitrile.
What is the SMILES notation for 3-methyl-2-pyridin-2-ylsulfanylbenzonitrile?
The canonical SMILES for 3-methyl-2-pyridin-2-ylsulfanylbenzonitrile is Cc1cccc(C#N)c1Sc1ccccn1.
What is the InChIKey of 3-methyl-2-pyridin-2-ylsulfanylbenzonitrile?
The InChIKey is CADHMMAEFZXSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2S/c1-10-5-4-6-11(9-14)13(10)16-12-7-2-3-8-15-12/h2-8H,1H3.
What are the key properties of 3-methyl-2-pyridin-2-ylsulfanylbenzonitrile?
3-methyl-2-pyridin-2-ylsulfanylbenzonitrile has a molecular weight of 226.30 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-pyridin-2-ylsulfanylbenzonitrile is sourced from PubChem (CID 107110785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).