ethyl 3-(butan-2-ylsulfanyl)-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate

• ChemBase编号: 82553
• 分子式: C17H24O3S2
• 平均质量: 340.50066
• 单一同位素质量: 340.11668663
• SMILES: s1c(c2c(c1C(=O)OCC)CC(CC2=O)(C)C)SC(CC)C
• Canonical SMILES: CCOC(=O)c1sc(c2c1CC(C)(C)CC2=O)SC(CC)C
• InChI: InChI=1S/C17H24O3S2/c1-6-10(3)21-16-13-11(8-17(4,5)9-12(13)18)14(22-16)15(19)20-7-2/h10H,6-9H2,1-5H3
• InChIKey: AMPIBRMRXUZXOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(butan-2-ylsulfanyl)-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate
• IUPAC传统名: ethyl 6,6-dimethyl-4-oxo-3-(sec-butylsulfanyl)-5,7-dihydro-2-benzothiophene-1-carboxylate
• 别名: ethyl 3-(sec-butylthio)-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carboxylate

登记号

• CAS号: 172516-44-8
• MDL号: MFCD00085060
• PubChem SID: 162069672
• PubChem CID: 2778735

理论计算性质

• Acid pKa: 16.784698
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.0239196
• LogD (pH = 7.4): 5.0239196
• Log P: 5.0239196
• 摩尔折射率: 92.7228 cm^3
• 极化性: 36.093914 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false