4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

• ChemBase编号: 308279
• 分子式: C9H9NS
• 平均质量: 163.23946
• 单一同位素质量: 163.04557029
• SMILES: c1(c2c(sc1)CCCC2)C#N
• Canonical SMILES: N#Cc1csc2c1CCCC2
• InChI: InChI=1S/C9H9NS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h6H,1-4H2
• InChIKey: FYOOHGLNAJIWQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• IUPAC传统名: 4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• 别名: 4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

登记号

• CAS号: 95461-20-4
• MDL号: MFCD00464268

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.1944776
• LogD (pH = 7.4): 3.1944776
• Log P: 3.1944776
• 摩尔折射率: 46.3057 cm^3
• 极化性: 17.289968 Å^3
• 极化表面积: 23.79 Å^2