5-[(methylsulfanyl)methyl]-1H-1,2,3,4-tetrazole

• ChemBase编号: 308713
• 分子式: C3H6N4S
• 平均质量: 130.17154
• 单一同位素质量: 130.03131721
• SMILES: n1nc([nH]n1)CSC
• Canonical SMILES: CSCc1nnn[nH]1
• InChI: InChI=1S/C3H6N4S/c1-8-2-3-4-6-7-5-3/h2H2,1H3,(H,4,5,6,7)
• InChIKey: PVNCBHGCLJCSRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(methylsulfanyl)methyl]-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-[(methylsulfanyl)methyl]-1H-1,2,3,4-tetrazole
• 别名: 5-[(methylthio)methyl]-1H-tetrazole

登记号

• CAS号: 36855-39-7
• MDL号: MFCD20502688

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1721389
• LogD (pH = 7.4): -1.6348436
• Log P: -0.034325
• 摩尔折射率: 35.2395 cm^3
• 极化性: 12.199004 Å^3
• 极化表面积: 54.46 Å^2