2,2-dimethyl-1-(3-methylthiophen-2-yl)cyclopropane-1-carboxylic acid

• ChemBase编号: 307088
• 分子式: C11H14O2S
• 平均质量: 210.29266
• 单一同位素质量: 210.07145069
• SMILES: C1(C(C1)(C)C)(c1c(ccs1)C)C(=O)O
• Canonical SMILES: OC(=O)C1(CC1(C)C)c1sccc1C
• InChI: InChI=1S/C11H14O2S/c1-7-4-5-14-8(7)11(9(12)13)6-10(11,2)3/h4-5H,6H2,1-3H3,(H,12,13)
• InChIKey: MBENFHWSVWYQDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-1-(3-methylthiophen-2-yl)cyclopropane-1-carboxylic acid
• IUPAC传统名: 2,2-dimethyl-1-(3-methylthiophen-2-yl)cyclopropane-1-carboxylic acid
• 别名: 2,2-dimethyl-1-(3-methyl-2-thienyl)cyclopropanecarboxylic acid

登记号

• CAS号: 915924-20-8
• MDL号: MFCD08691521

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5776632
• LogD (pH = 7.4): 0.81410944
• Log P: 3.2596378
• 摩尔折射率: 55.5937 cm^3
• 极化性: 21.589283 Å^3
• 极化表面积: 37.3 Å^2