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

• ChemBase编号: 82552
• 分子式: C16H22O3S2
• 平均质量: 326.47408
• 单一同位素质量: 326.10103656
• SMILES: s1c(c2c(c1C(=O)OCC)CC(CC2=O)(C)C)SC(C)C
• Canonical SMILES: CCOC(=O)c1sc(c2c1CC(C)(C)CC2=O)SC(C)C
• InChI: InChI=1S/C16H22O3S2/c1-6-19-14(18)13-10-7-16(4,5)8-11(17)12(10)15(21-13)20-9(2)3/h9H,6-8H2,1-5H3
• InChIKey: MKYKSCSPJSZFRF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 175202-44-5
• MDL号: MFCD00085069
• PubChem SID: 162069671
• PubChem CID: 2778733

理论计算性质

• Acid pKa: 16.78508
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.501397
• LogD (pH = 7.4): 4.501397
• Log P: 4.501397
• 摩尔折射率: 88.1988 cm^3
• 极化性: 34.25717 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true