3-(chloromethyl)-4-{[4-(chloromethyl)-2,5-dimethylthiophen-3-yl]methyl}-2,5-dimethylthiophene

• ChemBase编号: 82183
• 分子式: C15H18Cl2S2
• 平均质量: 333.33942
• 单一同位素质量: 332.02269794
• SMILES: s1c(c(c(c1C)CCl)Cc1c(sc(c1CCl)C)C)C
• Canonical SMILES: ClCc1c(C)sc(c1Cc1c(C)sc(c1CCl)C)C
• InChI: InChI=1S/C15H18Cl2S2/c1-8-12(14(6-16)10(3)18-8)5-13-9(2)19-11(4)15(13)7-17/h5-7H2,1-4H3
• InChIKey: TZFDFYPEDJUAJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(chloromethyl)-4-{[4-(chloromethyl)-2,5-dimethylthiophen-3-yl]methyl}-2,5-dimethylthiophene
• IUPAC传统名: 3-(chloromethyl)-4-{[4-(chloromethyl)-2,5-dimethylthiophen-3-yl]methyl}-2,5-dimethylthiophene
• 别名: 3-(chloromethyl)-4-{[4-(chloromethyl)-2,5-dimethyl-3-thienyl]methyl}-2,5-dimethylthiophene

登记号

• MDL号: MFCD01570256
• PubChem SID: 162069302
• PubChem CID: 2778203

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 7.383851
• LogD (pH = 7.4): 7.383851
• Log P: 7.383851
• 摩尔折射率: 89.9658 cm^3
• 极化性: 33.37487 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false