6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

• ChemBase编号: 25745
• 分子式: C14H20O2S
• 平均质量: 252.3724
• 单一同位素质量: 252.11840088
• SMILES: c1(c2c(sc1)CC(C(CC)(C)C)CC2)C(=O)O
• Canonical SMILES: CCC(C1CCc2c(C1)scc2C(=O)O)(C)C
• InChI: InChI=1S/C14H20O2S/c1-4-14(2,3)9-5-6-10-11(13(15)16)8-17-12(10)7-9/h8-9H,4-7H2,1-3H3,(H,15,16)
• InChIKey: WWUGTZPJDPJNHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• IUPAC传统名: 6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• 别名: 6-(1,1-Dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

登记号

• MDL号: MFCD03419871
• PubChem SID: 160989052
• PubChem CID: 25218922

理论计算性质

• Acid pKa: 3.537907
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8039842
• LogD (pH = 7.4): 1.3954724
• Log P: 4.7591867
• 摩尔折射率: 70.6146 cm^3
• 极化性: 27.008657 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false