potassium [5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanide

• ChemBase ID: 113669
• Molecular Formular: C7H4KN3OS
• Molecular Mass: 217.28946
• Monoisotopic Mass: 216.97121444
• SMILES: o1c(nnc1[S-])c1ccncc1.[K+]
• Canonical SMILES: [S-]c1nnc(o1)c1ccncc1.[K+]
• InChI: InChI=1S/C7H5N3OS.K/c12-7-10-9-6(11-7)5-1-3-8-4-2-5;/h1-4H,(H,10,12);/q;+1/p-1
• InChIKey: YIZYNQUVLZHCGL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium [5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanide
• IUPAC Traditional name: potassium [5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanide
• Synonyms: Potassium 5-pyridin-4-yl-1,3,4-oxadiazole-2-thiolate

Database IDs

• MDL Number: MFCD04442758
• PubChem SID: 162098041
• PubChem CID: 4628789

CALCULATED PROPERTIES

• Acid pKa: 6.790489
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5179853
• LogD (pH = 7.4): -0.10407907
• Log P: 0.53924054
• Molar Refractivity: 54.5737 cm^3
• Polarizability: 18.201866 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.318

Product Information

• Purity: 95+%
• Salt Data: K+