3-methyl-2-oxo-2,3-dihydro-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 59513
• Molecular Formular: C5H5NO2S
• Molecular Mass: 143.1637
• Monoisotopic Mass: 143.00409941
• SMILES: c1(=O)n(cc(s1)C=O)C
• Canonical SMILES: O=Cc1cn(c(=O)s1)C
• InChI: InChI=1S/C5H5NO2S/c1-6-2-4(3-7)9-5(6)8/h2-3H,1H3
• InChIKey: FAHDLRVFIGNFFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-oxo-2,3-dihydro-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 3-methyl-2-oxo-1,3-thiazole-5-carbaldehyde
• Synonyms: 3-Methyl-2-oxo-2,3-dihydro-1,3-thiazole-5-carbaldehyde

Database IDs

• MDL Number: MFCD18064653
• PubChem SID: 162064276
• PubChem CID: 46785593

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.13540068
• LogD (pH = 7.4): 0.13540068
• Log P: 0.13540068
• Molar Refractivity: 36.1147 cm^3
• Polarizability: 13.421176 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false