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

• ChemBase ID: 230133
• Molecular Formular: C9H6N2O3S
• Molecular Mass: 222.22054
• Monoisotopic Mass: 222.00991306
• SMILES: o1c(nnc1S)c1cc2c(OCO2)cc1
• Canonical SMILES: Sc1nnc(o1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C9H6N2O3S/c15-9-11-10-8(14-9)5-1-2-6-7(3-5)13-4-12-6/h1-3H,4H2,(H,11,15)
• InChIKey: JPZJNDJPRJSGGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-Benzo[1,3]dioxol-5-yl-[1,3,4]oxadiazole-2-thiol

Database IDs

• CAS Number: 63698-52-2
• MDL Number: MFCD03988520
• PubChem SID: 164286043
• PubChem CID: 2434780

CALCULATED PROPERTIES

• Acid pKa: 6.7236385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3559132
• LogD (pH = 7.4): 0.69185317
• Log P: 1.3801464
• Molar Refractivity: 65.3352 cm^3
• Polarizability: 21.314007 Å^3
• Polar Surface Area: 57.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.298

Product Information

• Purity: 95%