methyl 4-{[(2-chloroacetyl)oxy]imino}-6,6-dimethyl-3-(methylsulfanyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate

• ChemBase编号: 82574
• 分子式: C15H18ClNO4S2
• 平均质量: 375.89072
• 单一同位素质量: 375.03657774
• SMILES: s1c(c2c(c1C(=O)OC)CC(C/C/2=N\OC(=O)CCl)(C)C)SC
• Canonical SMILES: ClCC(=O)O/N=C/1\CC(C)(C)Cc2c1c(SC)sc2C(=O)OC
• InChI: InChI=1S/C15H18ClNO4S2/c1-15(2)5-8-11(9(6-15)17-21-10(18)7-16)14(22-4)23-12(8)13(19)20-3/h5-7H2,1-4H3
• InChIKey: HNUGJJZQCPKCGC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00106641
• PubChem SID: 162069693
• PubChem CID: 6373615

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.268476
• LogD (pH = 7.4): 4.268479
• Log P: 4.268479
• 摩尔折射率: 91.9108 cm^3
• 极化性: 35.700386 Å^3
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true