3-benzyl-2,4-dimethyl-1,3-thiazol-3-ium bromide

• ChemBase ID: 84712
• Molecular Formular: C12H14BrNS
• Molecular Mass: 284.21526
• Monoisotopic Mass: 283.00303245
• SMILES: [n+]1(c(scc1C)C)Cc1ccccc1.[Br-]
• Canonical SMILES: Cc1scc([n+]1Cc1ccccc1)C.[Br-]
• InChI: InChI=1S/C12H14NS.BrH/c1-10-9-14-11(2)13(10)8-12-6-4-3-5-7-12;/h3-7,9H,8H2,1-2H3;1H/q+1;/p-1
• InChIKey: QUQOMXILDQSQPN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-2,4-dimethyl-1,3-thiazol-3-ium bromide
• IUPAC Traditional name: 3-benzyl-2,4-dimethyl-1,3-thiazol-3-ium bromide
• Synonyms: 3-benzyl-2,4-dimethyl-1,3-thiazol-3-ium bromide

Database IDs

• MDL Number: MFCD00044169
• PubChem SID: 162071828
• PubChem CID: 86948

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.8871344
• LogD (pH = 7.4): -1.8871344
• Log P: -1.8871344
• Molar Refractivity: 70.8696 cm^3
• Polarizability: 23.215233 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true