1,2-thiazole-4-carbaldehyde

• ChemBase ID: 802692
• Molecular Formular: C4H3NOS
• Molecular Mass: 113.13772
• Monoisotopic Mass: 112.99353472
• SMILES: s1ncc(c1)C=O
• Canonical SMILES: O=Cc1csnc1
• InChI: InChI=1S/C4H3NOS/c6-2-4-1-5-7-3-4/h1-3H
• InChIKey: UNRYEXYOMXENNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-thiazole-4-carbaldehyde
• IUPAC Traditional name: 1,2-thiazole-4-carbaldehyde
• Synonyms: ISOTHIAZOLE-4-CARBALDEHYDE

Database IDs

• CAS Number: 822-54-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.655347
• LogD (pH = 7.4): 0.6553614
• Log P: 0.65536165
• Molar Refractivity: 28.583 cm^3
• Polarizability: 10.100822 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%