1-chloro-6,6-dimethyl-3-(methylsulfanyl)-4,5,6,7-tetrahydro-2-benzothiophen-4-one

• ChemBase编号: 82685
• 分子式: C11H13ClOS2
• 平均质量: 260.80332
• 单一同位素质量: 260.00963472
• SMILES: s1c(c2c(c1Cl)CC(CC2=O)(C)C)SC
• Canonical SMILES: CSc1sc(c2c1C(=O)CC(C2)(C)C)Cl
• InChI: InChI=1S/C11H13ClOS2/c1-11(2)4-6-8(7(13)5-11)10(14-3)15-9(6)12/h4-5H2,1-3H3
• InChIKey: BXLYJKVZYWNDKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-chloro-6,6-dimethyl-3-(methylsulfanyl)-4,5,6,7-tetrahydro-2-benzothiophen-4-one
• IUPAC传统名: 1-chloro-6,6-dimethyl-3-(methylsulfanyl)-5,7-dihydro-2-benzothiophen-4-one
• 别名: 1-chloro-6,6-dimethyl-3-(methylthio)-4,5,6,7-tetrahydrobenzo[c]thiophen-4-one

登记号

• CAS号: 175202-90-1
• MDL号: MFCD00108830
• PubChem SID: 162069804
• PubChem CID: 2778947

理论计算性质

• Acid pKa: 16.888765
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.212887
• LogD (pH = 7.4): 4.212887
• Log P: 4.212887
• 摩尔折射率: 66.3397 cm^3
• 极化性: 26.221556 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