1-[2-(2-methylpropanesulfonyl)ethyl]-2-[4-(methylsulfanyl)phenyl]-1H-imidazole

• ChemBase ID: 563666
• Molecular Formular: C16H22N2O2S2
• Molecular Mass: 338.48808
• Monoisotopic Mass: 338.11226995
• SMILES: S(=O)(=O)(CCn1c(ncc1)c1ccc(SC)cc1)CC(C)C
• Canonical SMILES: CSc1ccc(cc1)c1nccn1CCS(=O)(=O)CC(C)C
• InChI: InChI=1S/C16H22N2O2S2/c1-13(2)12-22(19,20)11-10-18-9-8-17-16(18)14-4-6-15(21-3)7-5-14/h4-9,13H,10-12H2,1-3H3
• InChIKey: UEBWAKUWKWOCAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-methylpropanesulfonyl)ethyl]-2-[4-(methylsulfanyl)phenyl]-1H-imidazole
• IUPAC Traditional name: 1-[2-(2-methylpropanesulfonyl)ethyl]-2-[4-(methylsulfanyl)phenyl]imidazole
• Synonyms: 1-[2-(isobutylsulfonyl)ethyl]-2-[4-(methylthio)phenyl]-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2108753
• LogD (pH = 7.4): 2.7861128
• Log P: 2.807624
• Molar Refractivity: 103.4986 cm^3
• Polarizability: 37.51058 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.88
• LOG S: -4.13
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 7