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

• ChemBase ID: 802693
• Molecular Formular: C4H4N2OS
• Molecular Mass: 128.15236
• Monoisotopic Mass: 128.00443376
• SMILES: s1c(nnc1C)C=O
• Canonical SMILES: Cc1nnc(s1)C=O
• InChI: InChI=1S/C4H4N2OS/c1-3-5-6-4(2-7)8-3/h2H,1H3
• InChIKey: GCPFDERTUUICNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,3,4-thiadiazole-2-carbaldehyde
• IUPAC Traditional name: 5-methyl-1,3,4-thiadiazole-2-carbaldehyde
• Synonyms: 5-METHYL-1,3,4-THIADIAZOLE-2-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.25009587
• LogD (pH = 7.4): 0.25009665
• Log P: 0.25009665
• Molar Refractivity: 31.8779 cm^3
• Polarizability: 11.048619 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%