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

• ChemBase ID: 240870
• Molecular Formular: C4H3BrN2O2S
• Molecular Mass: 223.04782
• Monoisotopic Mass: 221.90986035
• SMILES: c1([N+](=O)[O-])c(snc1C)Br
• Canonical SMILES: [O-][N+](=O)c1c(Br)snc1C
• InChI: InChI=1S/C4H3BrN2O2S/c1-2-3(7(8)9)4(5)10-6-2/h1H3
• InChIKey: LISJYXUDWOEKBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22421787
• PubChem SID: 164296780
• PubChem CID: 274091

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9489597
• LogD (pH = 7.4): 1.9489622
• Log P: 1.9489622
• Molar Refractivity: 40.6979 cm^3
• Polarizability: 15.142639 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.843

Product Information

• Purity: 95%