3-(5-sulfanyl-1,3,4-oxadiazol-2-yl)phenol

• ChemBase ID: 16510
• Molecular Formular: C8H6N2O2S
• Molecular Mass: 194.21044
• Monoisotopic Mass: 194.01499844
• SMILES: c1(c2nnc(o2)S)cc(ccc1)O
• Canonical SMILES: Oc1cccc(c1)c1nnc(o1)S
• InChI: InChI=1S/C8H6N2O2S/c11-6-3-1-2-5(4-6)7-9-10-8(13)12-7/h1-4,11H,(H,10,13)
• InChIKey: CNOGHDSTUCQSOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-sulfanyl-1,3,4-oxadiazol-2-yl)phenol
• IUPAC Traditional name: 3-(5-sulfanyl-1,3,4-oxadiazol-2-yl)phenol
• Synonyms: 3-(5-Mercapto-[1,3,4]oxadiazol-2-yl)-phenol; 3-(5-mercapto-1,3,4-oxadiazol-2-yl)phenol

Database IDs

• MDL Number: MFCD00806253
• PubChem SID: 160979817
• PubChem CID: 745318

CALCULATED PROPERTIES

• Acid pKa: 6.931758
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4381647
• LogD (pH = 7.4): 0.89927584
• Log P: 1.4533477
• Molar Refractivity: 61.5492 cm^3
• Polarizability: 19.41927 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false