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

• ChemBase编号: 82598
• 分子式: C14H18O3S2
• 平均质量: 298.42092
• 单一同位素质量: 298.06973644
• SMILES: s1c(c2c(c1C(=O)OCC)CCCC2=O)SCCC
• Canonical SMILES: CCCSc1sc(c2c1C(=O)CCC2)C(=O)OCC
• InChI: InChI=1S/C14H18O3S2/c1-3-8-18-14-11-9(6-5-7-10(11)15)12(19-14)13(16)17-4-2/h3-8H2,1-2H3
• InChIKey: LVWYWXLMDBCCKZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 172516-30-2
• MDL号: MFCD00085085
• PubChem SID: 162069717
• PubChem CID: 2778813

理论计算性质

• Acid pKa: 15.689131
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1240563
• LogD (pH = 7.4): 4.1240563
• Log P: 4.1240563
• 摩尔折射率: 79.2311 cm^3
• 极化性: 30.586435 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