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

• ChemBase ID: 801669
• Molecular Formular: C9H6N2OS
• Molecular Mass: 190.22174
• Monoisotopic Mass: 190.02008382
• SMILES: s1c(nnc1c1ccccc1)C=O
• Canonical SMILES: O=Cc1nnc(s1)c1ccccc1
• InChI: InChI=1S/C9H6N2OS/c12-6-8-10-11-9(13-8)7-4-2-1-3-5-7/h1-6H
• InChIKey: SKGLVVWEUSDARD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.151802
• LogD (pH = 7.4): 2.151802
• Log P: 2.151802
• Molar Refractivity: 62.5388 cm^3
• Polarizability: 19.442091 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%