methyl 4-(hydroxyimino)-6,6-dimethyl-3-(methylsulfanyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate

• ChemBase编号: 82572
• 分子式: C13H17NO3S2
• 平均质量: 299.40898
• 单一同位素质量: 299.06498541
• SMILES: s1c(c2c(c1C(=O)OC)CC(C/C/2=N\O)(C)C)SC
• Canonical SMILES: COC(=O)c1sc(c2c1CC(C)(C)C/C/2=N\O)SC
• InChI: InChI=1S/C13H17NO3S2/c1-13(2)5-7-9(8(6-13)14-16)12(18-4)19-10(7)11(15)17-3/h16H,5-6H2,1-4H3
• InChIKey: SJOCPYUKFOTDAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(hydroxyimino)-6,6-dimethyl-3-(methylsulfanyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate
• IUPAC传统名: methyl 4-(hydroxyimino)-6,6-dimethyl-3-(methylsulfanyl)-5,7-dihydro-2-benzothiophene-1-carboxylate
• 别名: methyl 4-hydroxyimino-6,6-dimethyl-3-(methylthio)-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carboxylate

登记号

• CAS号: 175202-59-2
• MDL号: MFCD02677723
• PubChem SID: 162069691
• PubChem CID: 5708987

理论计算性质

• Acid pKa: 8.747451
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5879977
• LogD (pH = 7.4): 3.5692363
• Log P: 3.588242
• 摩尔折射率: 78.0061 cm^3
• 极化性: 30.02899 Å^3
• 极化表面积: 58.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true