3-[(4-chlorophenyl)sulfanyl]propanenitrile

• ChemBase ID: 85926
• Molecular Formular: C9H8ClNS
• Molecular Mass: 197.68452
• Monoisotopic Mass: 197.00659794
• SMILES: N#CCCSc1ccc(cc1)Cl
• Canonical SMILES: N#CCCSc1ccc(cc1)Cl
• InChI: InChI=1S/C9H8ClNS/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-5H,1,7H2
• InChIKey: SECQTJKHIJFJCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-chlorophenyl)sulfanyl]propanenitrile
• IUPAC Traditional name: 3-[(4-chlorophenyl)sulfanyl]propanenitrile
• Synonyms: 3-[(4-chlorophenyl)thio]propanenitrile; 3-(p-CHLOROPHENYLTHIO)PROPIONITRILE

Database IDs

• CAS Number: 5307-86-8
• MDL Number: MFCD00019876
• PubChem SID: 162073042
• PubChem CID: 1808805

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8746746
• LogD (pH = 7.4): 2.8746746
• Log P: 2.8746746
• Molar Refractivity: 53.4342 cm^3
• Polarizability: 20.598848 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05213609

MP Biomedicals Rare Chemical collection