4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethanamine

• ChemBase编号: 308215
• 分子式: C9H13NS
• 平均质量: 167.27122
• 单一同位素质量: 167.07687042
• SMILES: c12c(csc1CCCC2)CN
• Canonical SMILES: NCc1csc2c1CCCC2
• InChI: InChI=1S/C9H13NS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h6H,1-5,10H2
• InChIKey: BDGQTXKDNSURFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethanamine
• IUPAC传统名: 4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethanamine
• 别名: (4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)amine

登记号

• CAS号: 924838-30-2
• MDL号: MFCD07800524

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.47476664
• LogD (pH = 7.4): 0.7300508
• Log P: 2.4641497
• 摩尔折射率: 49.0575 cm^3
• 极化性: 18.812622 Å^3
• 极化表面积: 26.02 Å^2