methyl 2-[(1,2,4-oxadiazol-3-ylmethyl)sulfanyl]acetate

• ChemBase编号: 85936
• 分子式: C6H8N2O3S
• 平均质量: 188.20432
• 单一同位素质量: 188.02556313
• SMILES: n1conc1CSCC(=O)OC
• Canonical SMILES: COC(=O)CSCc1nocn1
• InChI: InChI=1S/C6H8N2O3S/c1-10-6(9)3-12-2-5-7-4-11-8-5/h4H,2-3H2,1H3
• InChIKey: YSIGWRLYUMSKQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(1,2,4-oxadiazol-3-ylmethyl)sulfanyl]acetate
• IUPAC传统名: methyl 2-[(1,2,4-oxadiazol-3-ylmethyl)sulfanyl]acetate
• 别名: methyl 2-[(1,2,4-oxadiazol-3-ylmethyl)thio]acetate

登记号

• MDL号: MFCD00207635
• PubChem SID: 162073052
• PubChem CID: 2796837

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.09337333
• LogD (pH = 7.4): 0.09337333
• Log P: 0.09337333
• 摩尔折射率: 44.78 cm^3
• 极化性: 16.791786 Å^3
• 极化表面积: 65.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true