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

• ChemBase ID: 28300
• Molecular Formular: C6H4N2O2S
• Molecular Mass: 168.17316
• Monoisotopic Mass: 167.99934838
• SMILES: c1(oc(nn1)S)c1occc1
• Canonical SMILES: Sc1nnc(o1)c1ccco1
• InChI: InChI=1S/C6H4N2O2S/c11-6-8-7-5(10-6)4-2-1-3-9-4/h1-3H,(H,8,11)
• InChIKey: UUBKWODOINKONV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-2-yl)-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-(furan-2-yl)-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-Furan-2-yl-[1,3,4]oxadiazole-2-thiol; 5-(2-Furyl)-1,3,4-oxadiazole-2-thiol

Database IDs

• CAS Number: 13239-11-7
• MDL Number: MFCD00992516
• PubChem SID: 160991607
• PubChem CID: 697191

CALCULATED PROPERTIES

• Acid pKa: 6.5609884
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7823827
• LogD (pH = 7.4): 0.019307848
• Log P: 0.8171596
• Molar Refractivity: 51.9592 cm^3
• Polarizability: 15.7404785 Å^3
• Polar Surface Area: 52.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Partition Coefficient: 1.75
• Hydrophobicity(logP): 0.996

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%