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

• ChemBase编号: 306466
• 分子式: C9H10OS
• 平均质量: 166.2401
• 单一同位素质量: 166.04523594
• SMILES: c1(c2c(sc1)CCCC2)C=O
• Canonical SMILES: O=Cc1csc2c1CCCC2
• InChI: InChI=1S/C9H10OS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h5-6H,1-4H2
• InChIKey: RZLUUVQVCSPXKF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 851634-60-1
• MDL号: MFCD12827456

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.0508838
• LogD (pH = 7.4): 3.0508838
• Log P: 3.0508838
• 摩尔折射率: 47.1681 cm^3
• 极化性: 17.363953 Å^3
• 极化表面积: 17.07 Å^2