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

• ChemBase ID: 12666
• Molecular Formular: C6H4N2OS2
• Molecular Mass: 184.23876
• Monoisotopic Mass: 183.97650476
• SMILES: c1(oc(nn1)S)c1sccc1
• Canonical SMILES: Sc1nnc(o1)c1cccs1
• InChI: InChI=1S/C6H4N2OS2/c10-6-8-7-5(9-6)4-2-1-3-11-4/h1-3H,(H,8,10)
• InChIKey: BRVMOBLCZJOKJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(thiophen-2-yl)-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-(thiophen-2-yl)-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-(2-Thienyl)-1,3,4-oxadiazole-2-thiol; 5-Thiophen-2-yl-[1,3,4]oxadiazole-2-thiol

Database IDs

• CAS Number: 10551-15-2
• MDL Number: MFCD00139081
• PubChem SID: 160975973
• PubChem CID: 707902

CALCULATED PROPERTIES

• Acid pKa: 6.810562
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5141163
• LogD (pH = 7.4): 0.9041968
• Log P: 1.534061
• Molar Refractivity: 56.4582 cm^3
• Polarizability: 17.521696 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C; 196 - 198 °C
• Partition Coefficient: 2.56
• Hydrophobicity(logP): 1.535

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%