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

• ChemBase ID: 256230
• Molecular Formular: C10H6N4O2S
• Molecular Mass: 246.24524
• Monoisotopic Mass: 246.02114645
• SMILES: c1(c2oc(nn2)c2ccccc2)oc(nn1)S
• Canonical SMILES: Sc1nnc(o1)c1nnc(o1)c1ccccc1
• InChI: InChI=1S/C10H6N4O2S/c17-10-14-13-9(16-10)8-12-11-7(15-8)6-4-2-1-3-5-6/h1-5H,(H,14,17)
• InChIKey: SLIOGLRNVAUHMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-phenyl-1,3,4-oxadiazol-2-yl)-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-(5-phenyl-1,3,4-oxadiazol-2-yl)-1,3,4-oxadiazole-2-thiol
• Synonyms: 5'-phenyl-2,2'-bi-1,3,4-oxadiazole-5-thiol

Database IDs

• MDL Number: MFCD11099409
• PubChem SID: 164312140
• PubChem CID: 39869549

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.6262334
• Log P: 1.1406678
• Molar Refractivity: 95.5609 cm^3
• Polarizability: 23.606298 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 6.987376
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.127284

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.527

Product Information

• Purity: 95%