5-bromo-2-ethyl-4-methyl-1,3-thiazole

• ChemBase ID: 290385
• Molecular Formular: C6H8BrNS
• Molecular Mass: 206.10342
• Monoisotopic Mass: 204.95608226
• SMILES: Cc1c(Br)sc(CC)n1
• Canonical SMILES: CCc1nc(c(s1)Br)C
• InChI: InChI=1S/C6H8BrNS/c1-3-5-8-4(2)6(7)9-5/h3H2,1-2H3
• InChIKey: NSXCMCDBNNASAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-ethyl-4-methyl-1,3-thiazole
• IUPAC Traditional name: 5-bromo-2-ethyl-4-methyl-1,3-thiazole
• Synonyms: 5-Bromo-2-ethyl-4-methylthiazole

Database IDs

• CAS Number: 863190-90-3
• PubChem SID: 180675916
• PubChem CID: 53216936

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5215087
• LogD (pH = 7.4): 2.5217547
• Log P: 2.5217578
• Molar Refractivity: 41.7082 cm^3
• Polarizability: 16.437569 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%