Home > Compound List > Compound details
13463-41-7 molecular structure
click picture or here to close

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 and InChIs

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

Cite this record

CBID:130249 http://www.chembase.cn/molecule-130249.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2'-spirobi[1-oxa-3-thia-5λ5-aza-2-zincacyclopenta[5,4-a][1λ5]pyridine]-4,4'-bis(ylium)-2,2-diuide
IUPAC Traditional name
zinc pyrithione
Synonyms
ZnP
pyrithione zinP
zinc OMADINE
Zinc pyrithione
CAS Number
13463-41-7
PubChem SID
162224529
PubChem CID
6713012
3005837
ATC CODE
D11AX12
CHEMBL
1200471
Chemspider ID
21513957
Unique Ingredient Identifier
R953O2RHZ5
Wikipedia Title
Zinc_pyrithione

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.19427  H Acceptors
H Donor LogD (pH = 5.5) -2.1913483 
LogD (pH = 7.4) -2.1913483  Log P -2.1913483 
Molar Refractivity 63.0922 cm3 Polarizability 28.77188 Å3
Polar Surface Area 26.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Solubility
8 ppm (pH 7) in water expand Show data source
Apperance
colourless solid expand Show data source
Melting Point
240 °C (decomp.) expand Show data source
Boiling Point
decomp. expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle