3-methyl-4,5-dihydro-1,2,4-oxadiazole-5-thione

• ChemBase编号: 268847
• 分子式: C3H4N2OS
• 平均质量: 116.14166
• 单一同位素质量: 116.00443376
• SMILES: [nH]1c(=S)onc1C
• Canonical SMILES: Cc1noc(=S)[nH]1
• InChI: InChI=1S/C3H4N2OS/c1-2-4-3(7)6-5-2/h1H3,(H,4,5,7)
• InChIKey: XCUUXCDIVKRONM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4,5-dihydro-1,2,4-oxadiazole-5-thione
• IUPAC传统名: 3-methyl-4H-1,2,4-oxadiazole-5-thione
• 别名: 3-methyl-4,5-dihydro-1,2,4-oxadiazole-5-thione

登记号

• MDL号: MFCD16990623
• PubChem SID: 164324757
• PubChem CID: 21850479

理论计算性质

• Acid pKa: 11.101924
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.6973041
• LogD (pH = 7.4): 0.69722867
• Log P: 0.6973051
• 摩尔折射率: 29.2067 cm^3
• 极化性: 11.556383 Å^3
• 极化表面积: 33.62 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 123 - 125°C
• 疏水性(logP): 0.624

产品相关信息

• 纯度: 95%