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

• ChemBase ID: 250067
• Molecular Formular: C6H5N3OS
• Molecular Mass: 167.1884
• Monoisotopic Mass: 167.0153328
• SMILES: c1(oc(nn1)S)c1[nH]ccc1
• Canonical SMILES: Sc1nnc(o1)c1ccc[nH]1
• InChI: InChI=1S/C6H5N3OS/c11-6-9-8-5(10-6)4-2-1-3-7-4/h1-3,7H,(H,9,11)
• InChIKey: LPUDVYUQYFEDPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 10551-16-3
• MDL Number: MFCD07339175
• PubChem SID: 164305977
• PubChem CID: 10176297

CALCULATED PROPERTIES

• Acid pKa: 7.1081777
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7466236
• LogD (pH = 7.4): 0.31654742
• Log P: 0.7567982
• Molar Refractivity: 54.2046 cm^3
• Polarizability: 16.525234 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 0.965

Product Information

• Purity: 95%