2-{[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]sulfanyl}acetic acid

• ChemBase编号: 308619
• 分子式: C6H8N2O3S
• 平均质量: 188.20432
• 单一同位素质量: 188.02556313
• SMILES: n1c(onc1C)CSCC(=O)O
• Canonical SMILES: Cc1nc(on1)CSCC(=O)O
• InChI: InChI=1S/C6H8N2O3S/c1-4-7-5(11-8-4)2-12-3-6(9)10/h2-3H2,1H3,(H,9,10)
• InChIKey: PMVBDCGUQYNZPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]sulfanyl}acetic acid
• IUPAC传统名: {[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]sulfanyl}acetic acid
• 别名: {[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]thio}acetic acid

登记号

• CAS号: 1042797-51-2
• MDL号: MFCD11171023

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6229643
• LogD (pH = 7.4): -3.1237998
• Log P: 0.24787322
• 摩尔折射率: 44.4516 cm^3
• 极化性: 16.489502 Å^3
• 极化表面积: 76.22 Å^2