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

• ChemBase ID: 230147
• Molecular Formular: C10H7N3OS
• Molecular Mass: 217.24708
• Monoisotopic Mass: 217.03098286
• SMILES: c1(c2oc(nn2)S)c[nH]c2c1cccc2
• Canonical SMILES: Sc1nnc(o1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C10H7N3OS/c15-10-13-12-9(14-10)7-5-11-8-4-2-1-3-6(7)8/h1-5,11H,(H,13,15)
• InChIKey: UVHFDWVKCUDWIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-indol-3-yl)-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-(1H-indol-3-yl)-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-(1H-Indol-3-yl)-[1,3,4]oxadiazole-2-thiol

Database IDs

• MDL Number: MFCD03965935
• PubChem SID: 164286057
• PubChem CID: 16226678

CALCULATED PROPERTIES

• Acid pKa: 7.452456
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.851038
• LogD (pH = 7.4): 1.5942707
• Log P: 1.855675
• Molar Refractivity: 70.6548 cm^3
• Polarizability: 24.015785 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 225°C
• Hydrophobicity(logP): 1.816

Product Information

• Purity: 95%