methyl 3-amino-5-(methylsulfanyl)-4-(propane-2-sulfonyl)thiophene-2-carboxylate

• ChemBase编号: 82501
• 分子式: C10H15NO4S3
• 平均质量: 309.4254
• 单一同位素质量: 309.01632097
• SMILES: S(=O)(=O)(c1c(sc(c1N)C(=O)OC)SC)C(C)C
• Canonical SMILES: COC(=O)c1sc(c(c1N)S(=O)(=O)C(C)C)SC
• InChI: InChI=1S/C10H15NO4S3/c1-5(2)18(13,14)8-6(11)7(9(12)15-3)17-10(8)16-4/h5H,11H2,1-4H3
• InChIKey: MAKNYIHVISBSOW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 175202-07-0
• MDL号: MFCD00067980
• PubChem SID: 162069620
• PubChem CID: 2778659

理论计算性质

• Acid pKa: 18.244528
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4229612
• LogD (pH = 7.4): 2.4229612
• Log P: 2.4229612
• 摩尔折射率: 74.5974 cm^3
• 极化性: 29.273531 Å^3
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true