3-tert-butyl-4-methyl-2-[(4-methylphenyl)hydrazinesulfonyl]-1,3-thiazol-3-ium iodide

• ChemBase编号: 84045
• 分子式: C15H22IN3O2S2
• 平均质量: 467.38855
• 单一同位素质量: 467.01981696
• SMILES: [n+]1(c(NNS(=O)(=O)c2ccc(cc2)C)scc1C)C(C)(C)C.[I-]
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NNc1scc([n+]1C(C)(C)C)C.[I-]
• InChI: InChI=1S/C15H21N3O2S2.HI/c1-11-6-8-13(9-7-11)22(19,20)17-16-14-18(15(3,4)5)12(2)10-21-14;/h6-10,17H,1-5H3;1H
• InChIKey: ODUBZLNNLIROAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-tert-butyl-4-methyl-2-[(4-methylphenyl)hydrazinesulfonyl]-1,3-thiazol-3-ium iodide
• IUPAC传统名: 3-tert-butyl-4-methyl-2-(4-methylphenylhydrazinesulfonyl)-1,3-thiazol-3-ium iodide
• 别名: 3-(tert-butyl)-4-methyl-2-{2-[(4-methylphenyl)sulphonyl]hydrazino}-1,3-thiazol-3-ium iodide

登记号

• MDL号: MFCD01935609
• PubChem SID: 162071161
• PubChem CID: 2781362

理论计算性质

• Acid pKa: 9.782786
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7746468
• LogD (pH = 7.4): -0.7622852
• Log P: -0.7748074
• 摩尔折射率: 102.1016 cm^3
• 极化性: 35.19175 Å^3
• 极化表面积: 62.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true