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

• ChemBase编号: 82558
• 分子式: C15H20O3S2
• 平均质量: 312.4475
• 单一同位素质量: 312.0853865
• SMILES: s1c(c2c(c1C(=O)OCC)CCCC2=O)SCCCC
• Canonical SMILES: CCCCSc1sc(c2c1C(=O)CCC2)C(=O)OCC
• InChI: InChI=1S/C15H20O3S2/c1-3-5-9-19-15-12-10(7-6-8-11(12)16)13(20-15)14(17)18-4-2/h3-9H2,1-2H3
• InChIKey: HCROBYJGELKPTO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 172516-33-5
• MDL号: MFCD00085061
• PubChem SID: 162069677
• PubChem CID: 2778745

理论计算性质

• Acid pKa: 15.689117
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.568625
• LogD (pH = 7.4): 4.568625
• Log P: 4.568625
• 摩尔折射率: 83.8321 cm^3
• 极化性: 32.42098 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true