3-(methylsulfanylmethyl)benzonitrile

C9H9NS — CID 20649704

IUPAC3-(methylsulfanylmethyl)benzonitrile
SMILESCSCc1cccc(C#N)c1
InChIInChI=1S/C9H9NS/c1-11-7-9-4-2-3-8(5-9)6-10/h2-5H,7H2,1H3
InChIKeyALJZQQBHCBGNPD-UHFFFAOYSA-N
MW163.24 g/mol
LogP2.42
Rot. Bonds2

About 3-(methylsulfanylmethyl)benzonitrile

3-(methylsulfanylmethyl)benzonitrile (PubChem CID 20649704) has the molecular formula C9H9NS and a molecular weight of 163.24 g/mol. Its IUPAC name is 3-(methylsulfanylmethyl)benzonitrile.

Molecular Properties

Compound Name3-(methylsulfanylmethyl)benzonitrile
PubChem CID20649704
Molecular FormulaC9H9NS
Molecular Weight163.24 g/mol
Exact Mass163.05
IUPAC Name3-(methylsulfanylmethyl)benzonitrile
SMILESCSCc1cccc(C#N)c1
InChIInChI=1S/C9H9NS/c1-11-7-9-4-2-3-8(5-9)6-10/h2-5H,7H2,1H3
InChIKeyALJZQQBHCBGNPD-UHFFFAOYSA-N
XLogP2.42
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(methylsulfanylmethyl)benzonitrile 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-(methylsulfanylmethyl)benzonitrile?
The IUPAC name of 3-(methylsulfanylmethyl)benzonitrile (CID 20649704) is 3-(methylsulfanylmethyl)benzonitrile.
What is the SMILES notation for 3-(methylsulfanylmethyl)benzonitrile?
The canonical SMILES for 3-(methylsulfanylmethyl)benzonitrile is CSCc1cccc(C#N)c1.
What is the InChIKey of 3-(methylsulfanylmethyl)benzonitrile?
The InChIKey is ALJZQQBHCBGNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS/c1-11-7-9-4-2-3-8(5-9)6-10/h2-5H,7H2,1H3.
What are the key properties of 3-(methylsulfanylmethyl)benzonitrile?
3-(methylsulfanylmethyl)benzonitrile has a molecular weight of 163.24 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfanylmethyl)benzonitrile is sourced from PubChem (CID 20649704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).