2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethan-1-amine

• ChemBase编号: 308325
• 分子式: C10H15NS
• 平均质量: 181.2978
• 单一同位素质量: 181.09252049
• SMILES: c12c(scc1CCN)CCCC2
• Canonical SMILES: NCCc1csc2c1CCCC2
• InChI: InChI=1S/C10H15NS/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h7H,1-6,11H2
• InChIKey: QWZNRJVGYXLBCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethan-1-amine
• IUPAC传统名: 2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanamine
• 别名: 2-(4,5,6,7-tetrahydro-1-benzothien-3-yl)ethanamine

登记号

• CAS号: 913526-84-8
• MDL号: MFCD11053956

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.251686
• LogD (pH = 7.4): 0.5248074
• Log P: 2.752811
• 摩尔折射率: 53.8125 cm^3
• 极化性: 20.574537 Å^3
• 极化表面积: 26.02 Å^2