3-phenyl-1,2,4-oxadiazole-5-thiol

• ChemBase ID: 59253
• Molecular Formular: C8H6N2OS
• Molecular Mass: 178.21104
• Monoisotopic Mass: 178.02008382
• SMILES: n1c(noc1S)c1ccccc1
• Canonical SMILES: Sc1onc(n1)c1ccccc1
• InChI: InChI=1S/C8H6N2OS/c12-8-9-7(10-11-8)6-4-2-1-3-5-6/h1-5H,(H,9,10,12)
• InChIKey: KLUJJBZDBBYZEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1,2,4-oxadiazole-5-thiol
• IUPAC Traditional name: 3-phenyl-1,2,4-oxadiazole-5-thiol
• Synonyms: 3-Phenyl-1,2,4-oxadiazole-5-thiol

Database IDs

• MDL Number: MFCD00192392
• PubChem SID: 162064016
• PubChem CID: 3271822

CALCULATED PROPERTIES

• Acid pKa: 7.067234
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9034164
• LogD (pH = 7.4): 2.4481478
• Log P: 2.914605
• Molar Refractivity: 59.5683 cm^3
• Polarizability: 18.795103 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.588

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%