4-[(4-chlorophenyl)sulfanyl]benzonitrile

• ChemBase ID: 246497
• Molecular Formular: C13H8ClNS
• Molecular Mass: 245.72732
• Monoisotopic Mass: 245.00659794
• SMILES: N#Cc1ccc(Sc2ccc(Cl)cc2)cc1
• Canonical SMILES: N#Cc1ccc(cc1)Sc1ccc(cc1)Cl
• InChI: InChI=1S/C13H8ClNS/c14-11-3-7-13(8-4-11)16-12-5-1-10(9-15)2-6-12/h1-8H
• InChIKey: CNIPIGLQDBYVPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-chlorophenyl)sulfanyl]benzonitrile
• IUPAC Traditional name: 4-[(4-chlorophenyl)sulfanyl]benzonitrile
• Synonyms: 4-[(4-chlorophenyl)sulfanyl]benzonitrile

Database IDs

• MDL Number: MFCD11118252
• PubChem SID: 164302407
• PubChem CID: 10879393

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.622136
• LogD (pH = 7.4): 4.622136
• Log P: 4.622136
• Molar Refractivity: 69.2685 cm^3
• Polarizability: 26.648815 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.776

Product Information

• Purity: 95%