methyl 3-(ethylsulfanyl)-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate

• ChemBase编号: 82549
• 分子式: C14H18O3S2
• 平均质量: 298.42092
• 单一同位素质量: 298.06973644
• SMILES: s1c(c2c(c1C(=O)OC)CC(CC2=O)(C)C)SCC
• Canonical SMILES: CCSc1sc(c2c1C(=O)CC(C2)(C)C)C(=O)OC
• InChI: InChI=1S/C14H18O3S2/c1-5-18-13-10-8(11(19-13)12(16)17-4)6-14(2,3)7-9(10)15/h5-7H2,1-4H3
• InChIKey: DGCDOLUIZCGQES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(ethylsulfanyl)-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate
• IUPAC传统名: methyl 3-(ethylsulfanyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
• 别名: methyl 3-(ethylthio)-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carboxylate

登记号

• CAS号: 172516-42-6
• MDL号: MFCD00085119
• PubChem SID: 162069668
• PubChem CID: 2778728

理论计算性质

• Acid pKa: 16.790165
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8317924
• LogD (pH = 7.4): 3.8317924
• Log P: 3.8317924
• 摩尔折射率: 78.9822 cm^3
• 极化性: 30.586342 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true