2,4-bis(benzylsulfanyl)benzonitrile

• ChemBase ID: 76786
• Molecular Formular: C21H17NS2
• Molecular Mass: 347.49638
• Monoisotopic Mass: 347.08024155
• SMILES: N#Cc1c(cc(cc1)SCc1ccccc1)SCc1ccccc1
• Canonical SMILES: N#Cc1ccc(cc1SCc1ccccc1)SCc1ccccc1
• InChI: InChI=1S/C21H17NS2/c22-14-19-11-12-20(23-15-17-7-3-1-4-8-17)13-21(19)24-16-18-9-5-2-6-10-18/h1-13H,15-16H2
• InChIKey: GMVQVQHIOKTPCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-bis(benzylsulfanyl)benzonitrile
• IUPAC Traditional name: 2,4-bis(benzylsulfanyl)benzonitrile
• Synonyms: 2,4-Bis(benzylthio)benzonitrile

Database IDs

• MDL Number: MFCD02752922
• PubChem SID: 162041689
• PubChem CID: 561318

CALCULATED PROPERTIES

• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.3271666
• LogD (pH = 7.4): 6.3271666
• Log P: 6.3271666
• Molar Refractivity: 106.621 cm^3
• Polarizability: 41.200527 Å^3
• Polar Surface Area: 23.79 Å^2

PROPERTIES

Safety Information

• Storage Warning: Irritant