2-(1,3-thiazol-2-yl)acetaldehyde

• ChemBase ID: 803323
• Molecular Formular: C5H5NOS
• Molecular Mass: 127.1643
• Monoisotopic Mass: 127.00918479
• SMILES: C(C=O)c1sccn1
• Canonical SMILES: O=CCc1nccs1
• InChI: InChI=1S/C5H5NOS/c7-3-1-5-6-2-4-8-5/h2-4H,1H2
• InChIKey: QBKSVBRTBPDFHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-thiazol-2-yl)acetaldehyde
• IUPAC Traditional name: 2-(1,3-thiazol-2-yl)acetaldehyde
• Synonyms: 1,3-THIAZOL-2-YLACETALDEHYDE

CALCULATED PROPERTIES

• Acid pKa: 11.698064
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.48842567
• LogD (pH = 7.4): 0.48869
• Log P: 0.48871553
• Molar Refractivity: 31.1258 cm^3
• Polarizability: 11.911841 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%