methyl 4-acetyl-3-methyl-5-(methylsulfanyl)thiophene-2-carboxylate

• ChemBase编号: 82459
• 分子式: C10H12O3S2
• 平均质量: 244.33048
• 单一同位素质量: 244.02278624
• SMILES: s1c(c(c(c1C(=O)OC)C)C(=O)C)SC
• Canonical SMILES: COC(=O)c1sc(c(c1C)C(=O)C)SC
• InChI: InChI=1S/C10H12O3S2/c1-5-7(6(2)11)10(14-4)15-8(5)9(12)13-3/h1-4H3
• InChIKey: NVFCQMZCVXQVON-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 175201-84-0
• MDL号: MFCD00052751
• PubChem SID: 162069578
• PubChem CID: 2778594

理论计算性质

• Acid pKa: 15.058387
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7548862
• LogD (pH = 7.4): 2.7548862
• Log P: 2.7548862
• 摩尔折射率: 62.336 cm^3
• 极化性: 23.895908 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%