3-(benzylsulfanyl)propanenitrile

• ChemBase ID: 109871
• Molecular Formular: C10H11NS
• Molecular Mass: 177.26604
• Monoisotopic Mass: 177.06122036
• SMILES: N#CCCSCc1ccccc1
• Canonical SMILES: N#CCCSCc1ccccc1
• InChI: InChI=1S/C10H11NS/c11-7-4-8-12-9-10-5-2-1-3-6-10/h1-3,5-6H,4,8-9H2
• InChIKey: UUQUDAQRNLCILI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzylsulfanyl)propanenitrile
• IUPAC Traditional name: 3-(benzylsulfanyl)propanenitrile
• Synonyms: 3-BENZYLTHIOPROPIONITRILE

Database IDs

• CAS Number: 5601-23-0
• PubChem SID: 162095842
• PubChem CID: 220027

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5134416
• LogD (pH = 7.4): 2.5134416
• Log P: 2.5134416
• Molar Refractivity: 53.366 cm^3
• Polarizability: 20.61219 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05212839

MP Biomedicals Rare Chemical collection