5-propyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid

• ChemBase编号: 306448
• 分子式: C12H16O2S
• 平均质量: 224.31924
• 单一同位素质量: 224.08710075
• SMILES: c1(sc2c(c1)CC(CC2)CCC)C(=O)O
• Canonical SMILES: CCCC1CCc2c(C1)cc(s2)C(=O)O
• InChI: InChI=1S/C12H16O2S/c1-2-3-8-4-5-10-9(6-8)7-11(15-10)12(13)14/h7-8H,2-6H2,1H3,(H,13,14)
• InChIKey: MEDWTNRKBDWLPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-propyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
• IUPAC传统名: 5-propyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
• 别名: 5-propyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid

登记号

• CAS号: 667436-13-7
• MDL号: MFCD03900514

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1877832
• LogD (pH = 7.4): 0.89411855
• Log P: 4.30456
• 摩尔折射率: 61.375 cm^3
• 极化性: 23.341555 Å^3
• 极化表面积: 37.3 Å^2