3-(2-oxo-2-phenylethyl)-4H,5H,6H,7H,8H-cyclohepta[d][1,3]thiazol-3-ium bromide

• ChemBase ID: 277192
• Molecular Formular: C16H18BrNOS
• Molecular Mass: 352.28922
• Monoisotopic Mass: 351.0292472
• SMILES: [n+]1(c2c(sc1)CCCCC2)CC(=O)c1ccccc1.[Br-]
• Canonical SMILES: O=C(c1ccccc1)C[n+]1csc2c1CCCCC2.[Br-]
• InChI: InChI=1S/C16H18NOS.BrH/c18-15(13-7-3-1-4-8-13)11-17-12-19-16-10-6-2-5-9-14(16)17;/h1,3-4,7-8,12H,2,5-6,9-11H2;1H/q+1;/p-1
• InChIKey: LULUSDXCLVEERI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-2-phenylethyl)-4H,5H,6H,7H,8H-cyclohepta[d][1,3]thiazol-3-ium bromide
• IUPAC Traditional name: 3-(2-oxo-2-phenylethyl)-4H,5H,6H,7H,8H-cyclohepta[d][1,3]thiazol-3-ium bromide
• Synonyms: 3-(2-oxo-2-phenylethyl)-4H,5H,6H,7H,8H-cyclohepta[d][1,3]thiazol-3-ium bromide

Database IDs

• MDL Number: MFCD22628561
• PubChem SID: 164333102
• PubChem CID: 71758756

CALCULATED PROPERTIES

• Acid pKa: 14.659747
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.27084866
• LogD (pH = 7.4): 0.27084863
• Log P: 0.27084866
• Molar Refractivity: 77.9268 cm^3
• Polarizability: 29.999102 Å^3
• Polar Surface Area: 20.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.737

Product Information

• Purity: 95%