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

• ChemBase ID: 233529
• Molecular Formular: C7H6N2O2S
• Molecular Mass: 182.19974
• Monoisotopic Mass: 182.01499844
• SMILES: c1(c2c(occ2)C)oc(nn1)S
• Canonical SMILES: Sc1nnc(o1)c1ccoc1C
• InChI: InChI=1S/C7H6N2O2S/c1-4-5(2-3-10-4)6-8-9-7(12)11-6/h2-3H,1H3,(H,9,12)
• InChIKey: OJTIHWBSNPLNSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methylfuran-3-yl)-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-(2-methylfuran-3-yl)-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-(2-methyl-3-furyl)-1,3,4-oxadiazole-2-thiol

Database IDs

• MDL Number: MFCD04606933
• PubChem SID: 164289439
• PubChem CID: 2442219

CALCULATED PROPERTIES

• Acid pKa: 6.7040095
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0714006
• LogD (pH = 7.4): 0.3951721
• Log P: 1.0967199
• Molar Refractivity: 57.2314 cm^3
• Polarizability: 17.487362 Å^3
• Polar Surface Area: 52.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.985

Product Information

• Purity: 95%