4-ethenyl-3-methyl-5-(methylsulfanyl)thiophene-2-carboxylic acid

• ChemBase编号: 82581
• 分子式: C9H10O2S2
• 平均质量: 214.3045
• 单一同位素质量: 214.01222156
• SMILES: s1c(c(c(c1SC)C=C)C)C(=O)O
• Canonical SMILES: CSc1sc(c(c1C=C)C)C(=O)O
• InChI: InChI=1S/C9H10O2S2/c1-4-6-5(2)7(8(10)11)13-9(6)12-3/h4H,1H2,2-3H3,(H,10,11)
• InChIKey: YYBMYUZFQKZPKK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 175202-63-8
• MDL号: MFCD00106873
• PubChem SID: 162069700
• PubChem CID: 2778783

理论计算性质

• Acid pKa: 3.1693325
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2819995
• LogD (pH = 7.4): 0.13736393
• Log P: 3.5880466
• 摩尔折射率: 56.8504 cm^3
• 极化性: 21.524324 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%