(2S)-4-(methylsulfanyl)-2-{2-[4-(methylsulfanyl)phenyl]-1H-imidazol-1-yl}butan-1-ol

• ChemBase ID: 548376
• Molecular Formular: C15H20N2OS2
• Molecular Mass: 308.4621
• Monoisotopic Mass: 308.10170527
• SMILES: c1(n(ccn1)[C@@H](CCSC)CO)c1ccc(SC)cc1
• Canonical SMILES: CSCC[C@H](n1ccnc1c1ccc(cc1)SC)CO
• InChI: InChI=1S/C15H20N2OS2/c1-19-10-7-13(11-18)17-9-8-16-15(17)12-3-5-14(20-2)6-4-12/h3-6,8-9,13,18H,7,10-11H2,1-2H3/t13-/m0/s1
• InChIKey: LLOYJTDBRPATQW-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(methylsulfanyl)-2-{2-[4-(methylsulfanyl)phenyl]-1H-imidazol-1-yl}butan-1-ol
• IUPAC Traditional name: (2S)-4-(methylsulfanyl)-2-{2-[4-(methylsulfanyl)phenyl]imidazol-1-yl}butan-1-ol
• Synonyms: (2S)-4-(methylthio)-2-{2-[4-(methylthio)phenyl]-1H-imidazol-1-yl}butan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.997673
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5304472
• LogD (pH = 7.4): 3.0893486
• Log P: 3.1093407
• Molar Refractivity: 99.5698 cm^3
• Polarizability: 35.105408 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.05
• LOG S: -4.05
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 7