6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl chloride

• ChemBase编号: 56773
• 分子式: C10H11ClOS
• 平均质量: 214.71174
• 单一同位素质量: 214.02191365
• SMILES: c1(c2c(sc1)CC(CC2)C)C(=O)Cl
• Canonical SMILES: CC1CCc2c(C1)scc2C(=O)Cl
• InChI: InChI=1S/C10H11ClOS/c1-6-2-3-7-8(10(11)12)5-13-9(7)4-6/h5-6H,2-4H2,1H3
• InChIKey: RUZYUHUCGVUZGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl chloride
• IUPAC传统名: 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl chloride
• 别名: 6-Methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl chloride

登记号

• MDL号: MFCD12197873
• PubChem SID: 162061536
• PubChem CID: 46779623

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.816313
• LogD (pH = 7.4): 3.816313
• Log P: 3.816313
• 摩尔折射率: 56.2474 cm^3
• 极化性: 21.096312 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