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

• ChemBase ID: 78317
• Molecular Formular: C4H4BrNS
• Molecular Mass: 178.05026
• Monoisotopic Mass: 176.92478213
• SMILES: n1csc(c1C)Br
• Canonical SMILES: Cc1ncsc1Br
• InChI: InChI=1S/C4H4BrNS/c1-3-4(5)7-2-6-3/h2H,1H3
• InChIKey: IIMLZWMRQNCPTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 111600-83-0
• MDL Number: MFCD12026322
• PubChem SID: 162043086
• PubChem CID: 15020997

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6981096
• LogD (pH = 7.4): 1.6981567
• Log P: 1.6981573
• Molar Refractivity: 32.6406 cm^3
• Polarizability: 12.931646 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold