5-(propan-2-yl)-1,3,4-thiadiazole-2-carbaldehyde

• ChemBase ID: 801667
• Molecular Formular: C6H8N2OS
• Molecular Mass: 156.20552
• Monoisotopic Mass: 156.03573389
• SMILES: s1c(nnc1C(C)C)C=O
• Canonical SMILES: O=Cc1nnc(s1)C(C)C
• InChI: InChI=1S/C6H8N2OS/c1-4(2)6-8-7-5(3-9)10-6/h3-4H,1-2H3
• InChIKey: LPOPFEQVULERIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)-1,3,4-thiadiazole-2-carbaldehyde
• IUPAC Traditional name: 5-isopropyl-1,3,4-thiadiazole-2-carbaldehyde
• Synonyms: 5-ISOPROPYL-1,3,4-THIADIAZOLE-2-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4936182
• LogD (pH = 7.4): 1.4936187
• Log P: 1.4936187
• Molar Refractivity: 41.0793 cm^3
• Polarizability: 14.677463 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%