1-(4-hydroxyphenyl)-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 311455
• 分子式: C12H12N2O2S
• 平均质量: 248.30088
• 单一同位素质量: 248.06194863
• SMILES: c1(n(ccn1)C)SCC(=O)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C(=O)CSc1nccn1C
• InChI: InChI=1S/C12H12N2O2S/c1-14-7-6-13-12(14)17-8-11(16)9-2-4-10(15)5-3-9/h2-7,15H,8H2,1H3
• InChIKey: HHWWUFXETNRHKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxyphenyl)-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-(4-hydroxyphenyl)-2-[(1-methylimidazol-2-yl)sulfanyl]ethanone
• 别名: 1-(4-hydroxyphenyl)-2-[(1-methyl-1H-imidazol-2-yl)thio]ethanone

登记号

• CAS号: 313666-46-5
• MDL号: MFCD01536457

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8442901
• LogD (pH = 7.4): 1.8444448
• Log P: 2.0082421
• 摩尔折射率: 68.1719 cm^3
• 极化性: 25.909292 Å^3
• 极化表面积: 55.12 Å^2