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

• ChemBase编号: 56809
• 分子式: C13H17ClOS
• 平均质量: 256.79148
• 单一同位素质量: 256.06886384
• SMILES: c1(sc2c(c1)CC(C(C)(C)C)CC2)C(=O)Cl
• Canonical SMILES: ClC(=O)c1sc2c(c1)CC(CC2)C(C)(C)C
• InChI: InChI=1S/C13H17ClOS/c1-13(2,3)9-4-5-10-8(6-9)7-11(16-10)12(14)15/h7,9H,4-6H2,1-3H3
• InChIKey: UPPWCYWFQFYWEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl chloride
• IUPAC传统名: 5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl chloride
• 别名: 5-tert-Butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl chloride

登记号

• MDL号: MFCD04968792
• PubChem SID: 162061572
• PubChem CID: 19619396

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.980387
• LogD (pH = 7.4): 4.980387
• Log P: 4.980387
• 摩尔折射率: 69.6562 cm^3
• 极化性: 26.599976 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 2
• 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