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

• ChemBase ID: 236866
• Molecular Formular: C10H6N2O2S
• Molecular Mass: 218.23184
• Monoisotopic Mass: 218.01499844
• SMILES: n1c(c2oc3c(c2)cccc3)noc1S
• Canonical SMILES: Sc1onc(n1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C10H6N2O2S/c15-10-11-9(12-14-10)8-5-6-3-1-2-4-7(6)13-8/h1-5H,(H,11,12,15)
• InChIKey: VUNUDJVWRMJHGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17292416
• PubChem SID: 164292776
• PubChem CID: 63090264

CALCULATED PROPERTIES

• Acid pKa: 7.0685735
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.054344
• LogD (pH = 7.4): 2.5998602
• Log P: 3.0654984
• Molar Refractivity: 68.2869 cm^3
• Polarizability: 23.195282 Å^3
• Polar Surface Area: 52.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 3.358

Product Information

• Purity: 95%