4-[(methylsulfanyl)methyl]benzonitrile

• ChemBase ID: 259347
• Molecular Formular: C9H9NS
• Molecular Mass: 163.23946
• Monoisotopic Mass: 163.04557029
• SMILES: N#Cc1ccc(cc1)CSC
• Canonical SMILES: CSCc1ccc(cc1)C#N
• InChI: InChI=1S/C9H9NS/c1-11-7-9-4-2-8(6-10)3-5-9/h2-5H,7H2,1H3
• InChIKey: HBUUNKROVWMKDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(methylsulfanyl)methyl]benzonitrile
• IUPAC Traditional name: 4-[(methylsulfanyl)methyl]benzonitrile
• Synonyms: 4-[(methylsulfanyl)methyl]benzonitrile

Database IDs

• MDL Number: MFCD11858025
• PubChem SID: 164315257
• PubChem CID: 20649716

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7003708
• LogD (pH = 7.4): 2.7003708
• Log P: 2.7003708
• Molar Refractivity: 49.2751 cm^3
• Polarizability: 18.914522 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.283

Product Information

• Purity: 95%