2-(methylsulfanyl)-4,5-diphenyl-1H-imidazole

• ChemBase ID: 120769
• Molecular Formular: C16H14N2S
• Molecular Mass: 266.36076
• Monoisotopic Mass: 266.08776946
• SMILES: c1(c([nH]c(n1)SC)c1ccccc1)c1ccccc1
• Canonical SMILES: CSc1nc(c([nH]1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H14N2S/c1-19-16-17-14(12-8-4-2-5-9-12)15(18-16)13-10-6-3-7-11-13/h2-11H,1H3,(H,17,18)
• InChIKey: FKYCCFMGPGRPID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-4,5-diphenyl-1H-imidazole
• IUPAC Traditional name: 2-(methylsulfanyl)-4,5-diphenyl-3H-imidazole
• Synonyms: 2-(methylthio)-4,5-diphenyl-1H-imidazole

Database IDs

• PubChem SID: 162215122
• PubChem CID: 900954

CALCULATED PROPERTIES

• Acid pKa: 11.026116
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.7526746
• LogD (pH = 7.4): 4.7672644
• Log P: 4.767545
• Molar Refractivity: 81.0229 cm^3
• Polarizability: 34.14921 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true