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

• ChemBase编号: 286258
• 分子式: C11H14O2S
• 平均质量: 210.29266
• 单一同位素质量: 210.07145069
• SMILES: c1(sc2c(c1)CC(CC2)(C)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c(s1)CCC(C2)(C)C
• InChI: InChI=1S/C11H14O2S/c1-11(2)4-3-8-7(6-11)5-9(14-8)10(12)13/h5H,3-4,6H2,1-2H3,(H,12,13)
• InChIKey: YEOUUQQDPYRPGP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD20319697
• PubChem SID: 180671789
• PubChem CID: 64417412

理论计算性质

• Acid pKa: 3.369296
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5985653
• LogD (pH = 7.4): 0.30499622
• Log P: 3.7154698
• 摩尔折射率: 56.6481 cm^3
• 极化性: 21.507883 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 138 - 140°C
• 疏水性(logP): 4.259

产品相关信息

• 纯度: 95%