5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl chloride

• ChemBase编号: 18059
• 分子式: C10H11ClOS
• 平均质量: 214.71174
• 单一同位素质量: 214.02191365
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)Cl
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)Cl
• InChI: InChI=1S/C10H11ClOS/c1-6-2-3-8-7(4-6)5-9(13-8)10(11)12/h5-6H,2-4H2,1H3
• InChIKey: RAQMTDUDQJTUHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl chloride
• IUPAC传统名: 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl chloride
• 别名: 5-Methyl-4,5,6,7-tetrahydro-benzo[b]thiophene-2-carbonyl chloride

登记号

• MDL号: MFCD04968789
• PubChem SID: 160981366
• PubChem CID: 6485363

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.9487524
• LogD (pH = 7.4): 3.9487524
• Log P: 3.9487524
• 摩尔折射率: 56.0315 cm^3
• 极化性: 21.101467 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 1
• 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