2-(benzylsulfanyl)acetonitrile

• ChemBase ID: 249028
• Molecular Formular: C9H9NS
• Molecular Mass: 163.23946
• Monoisotopic Mass: 163.04557029
• SMILES: N#CCSCc1ccccc1
• Canonical SMILES: N#CCSCc1ccccc1
• InChI: InChI=1S/C9H9NS/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5H,7-8H2
• InChIKey: LMQUKUCRNPUBOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylsulfanyl)acetonitrile
• IUPAC Traditional name: 2-(benzylsulfanyl)acetonitrile
• Synonyms: 2-(benzylsulfanyl)acetonitrile

Database IDs

• MDL Number: MFCD00019834
• PubChem SID: 164304938
• PubChem CID: 12825490

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.068873
• LogD (pH = 7.4): 2.068873
• Log P: 2.068873
• Molar Refractivity: 48.765 cm^3
• Polarizability: 18.771107 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.873

Product Information

• Purity: 95%