5-methyl-4-[(methylsulfanyl)methyl]thiophene-2-carboxylic acid

• ChemBase编号: 238594
• 分子式: C8H10O2S2
• 平均质量: 202.2938
• 单一同位素质量: 202.01222156
• SMILES: c1(sc(c(c1)CSC)C)C(=O)O
• Canonical SMILES: CSCc1cc(sc1C)C(=O)O
• InChI: InChI=1S/C8H10O2S2/c1-5-6(4-11-2)3-7(12-5)8(9)10/h3H,4H2,1-2H3,(H,9,10)
• InChIKey: QIJGPJZVZPAKLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[(methylsulfanyl)methyl]thiophene-2-carboxylic acid
• IUPAC传统名: 5-methyl-4-[(methylsulfanyl)methyl]thiophene-2-carboxylic acid
• 别名: 5-methyl-4-[(methylsulfanyl)methyl]thiophene-2-carboxylic acid

登记号

• MDL号: MFCD22375418
• PubChem SID: 164294504
• PubChem CID: 71756198

理论计算性质

• Acid pKa: 3.3694053
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9437994
• LogD (pH = 7.4): -0.3498478
• Log P: 3.0605998
• 摩尔折射率: 52.7559 cm^3
• 极化性: 19.874062 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

理化性质

• 熔点: 135 - 137°C
• 疏水性(logP): 2.846

产品相关信息

• 纯度: 95%