5-bromo-2-(propan-2-yl)-1,3-thiazole

• ChemBase ID: 309362
• Molecular Formular: C6H8BrNS
• Molecular Mass: 206.10342
• Monoisotopic Mass: 204.95608226
• SMILES: s1c(ncc1Br)C(C)C
• Canonical SMILES: CC(c1ncc(s1)Br)C
• InChI: InChI=1S/C6H8BrNS/c1-4(2)6-8-3-5(7)9-6/h3-4H,1-2H3
• InChIKey: HQGOGXRYNVVXBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(propan-2-yl)-1,3-thiazole
• IUPAC Traditional name: 5-bromo-2-isopropyl-1,3-thiazole
• Synonyms: 5-bromo-2-isopropyl-1,3-thiazole

Database IDs

• CAS Number: 1086382-46-8
• MDL Number: MFCD11223413

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9331317
• LogD (pH = 7.4): 2.933371
• Log P: 2.9333742
• Molar Refractivity: 41.6912 cm^3
• Polarizability: 16.511562 Å^3
• Polar Surface Area: 12.89 Å^2