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

• ChemBase ID: 71674
• Molecular Formular: C8H6N2O2S
• Molecular Mass: 194.21044
• Monoisotopic Mass: 194.01499844
• SMILES: o1c(nnc1c1c(cccc1)O)S
• Canonical SMILES: Sc1nnc(o1)c1ccccc1O
• InChI: InChI=1S/C8H6N2O2S/c11-6-4-2-1-3-5(6)7-9-10-8(13)12-7/h1-4,11H,(H,10,13)
• InChIKey: HMIBKGQKYCFESO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162103676
• PubChem CID: 5394435

CALCULATED PROPERTIES

• Acid pKa: 6.9420066
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4384854
• LogD (pH = 7.4): 0.88708633
• Log P: 1.4533477
• Molar Refractivity: 61.5492 cm^3
• Polarizability: 19.42311 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT