2,2'-spirobi[1-oxa-3-thia-5λ5-aza-2-zincacyclopenta[5,4-a][1λ5]pyridine]-4,4'-bis(ylium)-2,2-diuide

• ChemBase ID: 130249
• Molecular Formular: C10H8N2O2S2Zn
• Molecular Mass: 317.69272
• Monoisotopic Mass: 315.93186151
• SMILES: c1cc[n+]2c(c1)S[Zn-2]1(O2)O[n+]2ccccc2S1
• Canonical SMILES: c1ccc2[n+](c1)O[Zn-2]1(S2)Sc2[n+](O1)cccc2
• InChI: InChI=1S/2C5H5NOS.Zn/c2*7-6-4-2-1-3-5(6)8;/h2*1-4,8H;/q;;+2/p-2
• InChIKey: OTPSWLRZXRHDNX-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2'-spirobi[1-oxa-3-thia-5λ^5-aza-2-zincacyclopenta[5,4-a][1λ^5]pyridine]-4,4'-bis(ylium)-2,2-diuide
• IUPAC Traditional name: zinc pyrithione
• Synonyms: ZnP; pyrithione zinP; zinc OMADINE; Zinc pyrithione

Database IDs

• CAS Number: 13463-41-7
• PubChem SID: 162224529
• PubChem CID: 3005837; 6713012
• ATC CODE: D11AX12
• CHEMBL: 1200471
• Chemspider ID: 21513957
• Unique Ingredient Identifier: R953O2RHZ5
• Wikipedia Title: Zinc_pyrithione

CALCULATED PROPERTIES

• Acid pKa: 19.19427
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.1913483
• LogD (pH = 7.4): -2.1913483
• Log P: -2.1913483
• Molar Refractivity: 63.0922 cm^3
• Polarizability: 28.77188 Å^3
• Polar Surface Area: 26.22 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 8 ppm (pH 7) in water
• Apperance: colourless solid
• Melting Point: 240 °C (decomp.)
• Boiling Point: decomp.