3-{[(4-chlorophenyl)methyl]sulfanyl}propanenitrile

• ChemBase ID: 85928
• Molecular Formular: C10H10ClNS
• Molecular Mass: 211.7111
• Monoisotopic Mass: 211.02224801
• SMILES: N#CCCSCc1ccc(cc1)Cl
• Canonical SMILES: N#CCCSCc1ccc(cc1)Cl
• InChI: InChI=1S/C10H10ClNS/c11-10-4-2-9(3-5-10)8-13-7-1-6-12/h2-5H,1,7-8H2
• InChIKey: HDMJFAXRPLQDEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-chlorophenyl)methyl]sulfanyl}propanenitrile
• IUPAC Traditional name: 3-{[(4-chlorophenyl)methyl]sulfanyl}propanenitrile
• Synonyms: 3-[(4-chlorobenzyl)thio]propanenitrile; 3-(P-CHLOROBENZYLTHIO)PROPIONITRILE

Database IDs

• MDL Number: MFCD00045647
• PubChem SID: 162073044
• PubChem CID: 2796812

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1174862
• LogD (pH = 7.4): 3.1174862
• Log P: 3.1174862
• Molar Refractivity: 58.1708 cm^3
• Polarizability: 22.455942 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05213309

MP Biomedicals Rare Chemical collection