2-ethyl-1,3-thiazole-4-carbaldehyde

• ChemBase ID: 262133
• Molecular Formular: C6H7NOS
• Molecular Mass: 141.19088
• Monoisotopic Mass: 141.02483485
• SMILES: n1c(csc1CC)C=O
• Canonical SMILES: CCc1scc(n1)C=O
• InChI: InChI=1S/C6H7NOS/c1-2-6-7-5(3-8)4-9-6/h3-4H,2H2,1H3
• InChIKey: SQSRIAZDTHFIKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1,3-thiazole-4-carbaldehyde
• IUPAC Traditional name: 2-ethyl-1,3-thiazole-4-carbaldehyde
• Synonyms: 2-ethyl-1,3-thiazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD09693917
• PubChem SID: 164318043
• PubChem CID: 16494966

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8426404
• LogD (pH = 7.4): 1.842684
• Log P: 1.8426846
• Molar Refractivity: 36.5328 cm^3
• Polarizability: 13.655009 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.438

Product Information

• Purity: 95%