ethyl 4-ethenyl-3-methyl-5-(methylsulfanyl)thiophene-2-carboxylate

• ChemBase编号: 82579
• 分子式: C11H14O2S2
• 平均质量: 242.35766
• 单一同位素质量: 242.04352169
• SMILES: s1c(c(c(c1SC)C=C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(c(c1C)C=C)SC
• InChI: InChI=1S/C11H14O2S2/c1-5-8-7(3)9(10(12)13-6-2)15-11(8)14-4/h5H,1,6H2,2-4H3
• InChIKey: FFNYJXHQCYRVHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-ethenyl-3-methyl-5-(methylsulfanyl)thiophene-2-carboxylate
• IUPAC传统名: ethyl 4-ethenyl-3-methyl-5-(methylsulfanyl)thiophene-2-carboxylate
• 别名: ethyl 3-methyl-5-(methylthio)-4-vinylthiophene-2-carboxylate

登记号

• MDL号: MFCD00106867
• PubChem SID: 162069698
• PubChem CID: 2778780

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.2907486
• LogD (pH = 7.4): 4.2907486
• Log P: 4.2907486
• 摩尔折射率: 66.3681 cm^3
• 极化性: 25.442621 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true