5-{[(1H-1,2,3,4-tetrazol-5-ylmethyl)sulfanyl]methyl}-1H-1,2,3,4-tetrazole

• ChemBase编号: 81354
• 分子式: C4H6N8S
• 平均质量: 198.20904
• 单一同位素质量: 198.04361323
• SMILES: n1n[nH]c(n1)CSCc1nnn[nH]1
• Canonical SMILES: S(Cc1nnn[nH]1)Cc1nnn[nH]1
• InChI: InChI=1S/C4H6N8S/c1(3-5-9-10-6-3)13-2-4-7-11-12-8-4/h1-2H2,(H,5,6,9,10)(H,7,8,11,12)
• InChIKey: UUPOABNUILWGHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1H-1,2,3,4-tetrazol-5-ylmethyl)sulfanyl]methyl}-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-{[(1H-1,2,3,4-tetrazol-5-ylmethyl)sulfanyl]methyl}-1H-1,2,3,4-tetrazole
• 别名: 5-{[(1H-1,2,3,4-tetraazol-5-ylmethyl)thio]methyl}-1H-1,2,3,4-tetraazole

登记号

• CAS号: 4900-33-8
• MDL号: MFCD00067730
• PubChem SID: 162068473
• PubChem CID: 2777225

理论计算性质

• Acid pKa: 3.9157822
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.568469
• LogD (pH = 7.4): -4.4932904
• Log P: -1.2922295
• 摩尔折射率: 51.5873 cm^3
• 极化性: 17.013113 Å^3
• 极化表面积: 108.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true