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

• ChemBase编号: 82603
• 分子式: C14H16O3S2
• 平均质量: 296.40504
• 单一同位素质量: 296.05408637
• SMILES: s1c(c2c(c1C(=O)OCC)CCCC2=O)SCC=C
• Canonical SMILES: C=CCSc1sc(c2c1C(=O)CCC2)C(=O)OCC
• InChI: InChI=1S/C14H16O3S2/c1-3-8-18-14-11-9(6-5-7-10(11)15)12(19-14)13(16)17-4-2/h3H,1,4-8H2,2H3
• InChIKey: XJLCKTFJOYQKEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-oxo-3-(prop-2-en-1-ylsulfanyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate
• IUPAC传统名: ethyl 4-oxo-3-(prop-2-en-1-ylsulfanyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
• 别名: ethyl 3-(allylthio)-4-oxo-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carboxylate

登记号

• CAS号: 172516-32-4
• MDL号: MFCD00085049
• PubChem SID: 162069722
• PubChem CID: 2778818

理论计算性质

• Acid pKa: 15.682846
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.975976
• LogD (pH = 7.4): 3.975976
• Log P: 3.975976
• 摩尔折射率: 79.1212 cm^3
• 极化性: 30.340979 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: true