3-(thiophen-2-yl)-1,2,4-oxadiazole-5-thiol

• ChemBase ID: 269498
• Molecular Formular: C6H4N2OS2
• Molecular Mass: 184.23876
• Monoisotopic Mass: 183.97650476
• SMILES: n1c(noc1S)c1sccc1
• Canonical SMILES: Sc1onc(n1)c1cccs1
• InChI: InChI=1S/C6H4N2OS2/c10-6-7-5(8-9-6)4-2-1-3-11-4/h1-3H,(H,7,8,10)
• InChIKey: BTJRHAMOEYRTRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(thiophen-2-yl)-1,2,4-oxadiazole-5-thiol
• IUPAC Traditional name: 3-(thiophen-2-yl)-1,2,4-oxadiazole-5-thiol
• Synonyms: 3-(thiophen-2-yl)-1,2,4-oxadiazole-5-thiol

Database IDs

• MDL Number: MFCD17259803
• PubChem SID: 164325408
• PubChem CID: 62957740

CALCULATED PROPERTIES

• Acid pKa: 6.7578273
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5317423
• LogD (pH = 7.4): 1.8859544
• Log P: 2.5542357
• Molar Refractivity: 56.4582 cm^3
• Polarizability: 17.520878 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 2.486

Product Information

• Purity: 95%