3,4-dimethyl-2-[(4-methylphenyl)hydrazinesulfonyl]-1,3-thiazol-3-ium iodide

• ChemBase编号: 84044
• 分子式: C12H16IN3O2S2
• 平均质量: 425.30881
• 单一同位素质量: 424.97286677
• SMILES: [n+]1(c(NNS(=O)(=O)c2ccc(cc2)C)scc1C)C.[I-]
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NNc1scc([n+]1C)C.[I-]
• InChI: InChI=1S/C12H15N3O2S2.HI/c1-9-4-6-11(7-5-9)19(16,17)14-13-12-15(3)10(2)8-18-12;/h4-8,14H,1-3H3;1H
• InChIKey: QTQXVRLLQKKQIJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01935602
• PubChem SID: 162071160
• PubChem CID: 2781359

理论计算性质

• Acid pKa: 9.818725
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8286192
• LogD (pH = 7.4): -1.8172222
• Log P: -1.8287671
• 摩尔折射率: 88.296 cm^3
• 极化性: 29.693901 Å^3
• 极化表面积: 62.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true