6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl chloride

• ChemBase编号: 56776
• 分子式: C14H19ClOS
• 平均质量: 270.81806
• 单一同位素质量: 270.08451391
• SMILES: c1(c2c(sc1)CC(C(CC)(C)C)CC2)C(=O)Cl
• Canonical SMILES: CCC(C1CCc2c(C1)scc2C(=O)Cl)(C)C
• InChI: InChI=1S/C14H19ClOS/c1-4-14(2,3)9-5-6-10-11(13(15)16)8-17-12(10)7-9/h8-9H,4-7H2,1-3H3
• InChIKey: AUCOGUFDHGLBFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl chloride
• IUPAC传统名: 6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl chloride
• 别名: 6-(1,1-Dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl chloride

登记号

• MDL号: MFCD12197876
• PubChem SID: 162061539
• PubChem CID: 46779626

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.2925167
• LogD (pH = 7.4): 5.2925167
• Log P: 5.2925167
• 摩尔折射率: 74.4731 cm^3
• 极化性: 28.430674 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false