1-(6-nitro-1H-1,2,3-benzotriazol-1-yl)hexane-1-thione

• ChemBase编号: 175195
• 分子式: C12H14N4O2S
• 平均质量: 278.33016
• 单一同位素质量: 278.08374671
• SMILES: c1c(cc2c(c1)nnn2C(=S)CCCCC)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc2c(cc1)nnn2C(=S)CCCCC
• InChI: InChI=1S/C12H14N4O2S/c1-2-3-4-5-12(19)15-11-8-9(16(17)18)6-7-10(11)13-14-15/h6-8H,2-5H2,1H3
• InChIKey: PUUFFWRRQOGAHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-nitro-1H-1,2,3-benzotriazol-1-yl)hexane-1-thione
• IUPAC传统名: 1-(6-nitro-1,2,3-benzotriazol-1-yl)hexane-1-thione
• 别名: 1-(6-Nitro-1H-benzotriazol-1-yl)-1-hexanethione; 6-Nitro-1-(1-thioxohexyl)- 1H-benzotriazole; 1-(6-Nitrobenzotriazol-1-yl)hexane-1-thione

登记号

• CAS号: 866251-89-0
• PubChem SID: 164231105
• PubChem CID: 11659154

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4851868
• LogD (pH = 7.4): 3.4851868
• Log P: 3.4851868
• 摩尔折射率: 77.0739 cm^3
• 极化性: 30.124756 Å^3
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - N493595

Used in the preparation of benzotriazolethioacylation reagents. Thioamides exhibit broad biological activity as pesticidal, fungicidal and anthelmintic agents.

参考文献

• Bell, F., et al.: J. Med. Chem., 38, 4929(1995)
• Meeson, J., et al.: J. Antimicrob. Chemother., 25, 103 (1995)