4-[(butylsulfanyl)methyl]-5-methylfuran-2-carboxylic acid

• ChemBase编号: 311292
• 分子式: C11H16O3S
• 平均质量: 228.30794
• 单一同位素质量: 228.08201537
• SMILES: c1(oc(c(c1)CSCCCC)C)C(=O)O
• Canonical SMILES: Cc1oc(cc1CSCCCC)C(=O)O
• InChI: InChI=1S/C11H16O3S/c1-3-4-5-15-7-9-6-10(11(12)13)14-8(9)2/h6H,3-5,7H2,1-2H3,(H,12,13)
• InChIKey: GELLZSIDRRZODN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(butylsulfanyl)methyl]-5-methylfuran-2-carboxylic acid
• IUPAC传统名: 4-[(butylsulfanyl)methyl]-5-methylfuran-2-carboxylic acid
• 别名: 4-[(butylthio)methyl]-5-methyl-2-furoic acid

登记号

• CAS号: 462075-93-0
• MDL号: MFCD00475551

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.66392505
• LogD (pH = 7.4): -0.47096688
• Log P: 2.9817865
• 摩尔折射率: 62.2731 cm^3
• 极化性: 23.582157 Å^3
• 极化表面积: 50.44 Å^2