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

• ChemBase ID: 84045
• Molecular Formular: C15H22IN3O2S2
• Molecular Mass: 467.38855
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-4-methyl-2-[(4-methylphenyl)hydrazinesulfonyl]-1,3-thiazol-3-ium iodide
• IUPAC Traditional name: 3-tert-butyl-4-methyl-2-(4-methylphenylhydrazinesulfonyl)-1,3-thiazol-3-ium iodide
• Synonyms: 3-(tert-butyl)-4-methyl-2-{2-[(4-methylphenyl)sulphonyl]hydrazino}-1,3-thiazol-3-ium iodide

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 9.782786
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7746468
• LogD (pH = 7.4): -0.7622852
• Log P: -0.7748074
• Molar Refractivity: 102.1016 cm^3
• Polarizability: 35.19175 Å^3
• Polar Surface Area: 62.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true