3-ethyl-6-methoxy-2-methylquinoline-4-thiol

• ChemBase编号: 311157
• 分子式: C13H15NOS
• 平均质量: 233.3293
• 单一同位素质量: 233.08743511
• SMILES: c12c(c(c(nc1ccc(c2)OC)C)CC)S
• Canonical SMILES: CCc1c(C)nc2c(c1S)cc(cc2)OC
• InChI: InChI=1S/C13H15NOS/c1-4-10-8(2)14-12-6-5-9(15-3)7-11(12)13(10)16/h5-7H,4H2,1-3H3,(H,14,16)
• InChIKey: GWRODOLHHOXXKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-6-methoxy-2-methylquinoline-4-thiol
• IUPAC传统名: 3-ethyl-6-methoxy-2-methylquinoline-4-thiol
• 别名: 3-ethyl-6-methoxy-2-methylquinoline-4-thiol

登记号

• CAS号: 332150-08-0
• MDL号: MFCD01143093

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0220354
• LogD (pH = 7.4): 2.1854224
• Log P: 2.961348
• 摩尔折射率: 68.686 cm^3
• 极化性: 27.913202 Å^3
• 极化表面积: 22.12 Å^2