1-(2-methanesulfonylethyl)-2-(3-methylthiophen-2-yl)-1H-imidazole

• ChemBase ID: 714421
• Molecular Formular: C11H14N2O2S2
• Molecular Mass: 270.37106
• Monoisotopic Mass: 270.0496697
• SMILES: c1(c2c(ccs2)C)n(CCS(=O)(=O)C)ccn1
• Canonical SMILES: Cc1ccsc1c1nccn1CCS(=O)(=O)C
• InChI: InChI=1S/C11H14N2O2S2/c1-9-3-7-16-10(9)11-12-4-5-13(11)6-8-17(2,14)15/h3-5,7H,6,8H2,1-2H3
• InChIKey: GBBKQMASHKXTCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methanesulfonylethyl)-2-(3-methylthiophen-2-yl)-1H-imidazole
• IUPAC Traditional name: 1-(2-methanesulfonylethyl)-2-(3-methylthiophen-2-yl)imidazole
• Synonyms: 1-[2-(methylsulfonyl)ethyl]-2-(3-methyl-2-thienyl)-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8028332
• LogD (pH = 7.4): 1.068382
• Log P: 1.0734841
• Molar Refractivity: 79.0096 cm^3
• Polarizability: 27.553001 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.69
• LOG S: -1.76
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 4