4-methyl-1,2,3-thiadiazole-5-carbaldehyde

• ChemBase ID: 90304
• Molecular Formular: C4H4N2OS
• Molecular Mass: 128.15236
• Monoisotopic Mass: 128.00443376
• SMILES: n1nsc(c1C)C=O
• Canonical SMILES: O=Cc1snnc1C
• InChI: InChI=1S/C4H4N2OS/c1-3-4(2-7)8-6-5-3/h2H,1H3
• InChIKey: OXDOIOYUIISYNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1,2,3-thiadiazole-5-carbaldehyde
• IUPAC Traditional name: 4-methyl-1,2,3-thiadiazole-5-carbaldehyde
• Synonyms: 4-Methyl-1,2,3-thiadiazole-5-carbaldehyde; 4-Methyl-1,2,3-thiadiazole-5-carboxaldehyde

Database IDs

• CAS Number: 127108-66-1
• PubChem SID: 162077125
• PubChem CID: 2771292

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.53829515
• LogD (pH = 7.4): 0.5382954
• Log P: 0.5382954
• Molar Refractivity: 31.3156 cm^3
• Polarizability: 11.057649 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%