2-[(3-chloropropyl)sulfanyl]acetonitrile

• ChemBase ID: 278028
• Molecular Formular: C5H8ClNS
• Molecular Mass: 149.64172
• Monoisotopic Mass: 149.00659794
• SMILES: N#CCSCCCCl
• Canonical SMILES: ClCCCSCC#N
• InChI: InChI=1S/C5H8ClNS/c6-2-1-4-8-5-3-7/h1-2,4-5H2
• InChIKey: NDOTXYMVDPQFNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-chloropropyl)sulfanyl]acetonitrile
• IUPAC Traditional name: 2-[(3-chloropropyl)sulfanyl]acetonitrile
• Synonyms: 2-[(3-chloropropyl)sulfanyl]acetonitrile

Database IDs

• MDL Number: MFCD19233077
• PubChem SID: 164333938
• PubChem CID: 13778879

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0688494
• LogD (pH = 7.4): 1.0688494
• Log P: 1.0688494
• Molar Refractivity: 38.3611 cm^3
• Polarizability: 14.694161 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.805

Product Information

• Purity: 95%