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

• ChemBase ID: 286674
• Molecular Formular: C10H6N2O2S
• Molecular Mass: 218.23184
• Monoisotopic Mass: 218.01499844
• SMILES: c1(oc(nn1)S)c1oc2c(c1)cccc2
• Canonical SMILES: Sc1nnc(o1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C10H6N2O2S/c15-10-12-11-9(14-10)8-5-6-3-1-2-4-7(6)13-8/h1-5H,(H,12,15)
• InChIKey: XTDBHDMLDUGSMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11201443
• PubChem SID: 180672205
• PubChem CID: 13741873

CALCULATED PROPERTIES

• Acid pKa: 7.11776
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8260821
• LogD (pH = 7.4): 1.4014575
• Log P: 1.8360375
• Molar Refractivity: 68.2869 cm^3
• Polarizability: 23.195381 Å^3
• Polar Surface Area: 52.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 2.53

Product Information

• Purity: 95%