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304675-78-3 molecular structure
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sodium (1-oxidopyridin-1-ium-2-yl)sulfanide hydrate

ChemBase ID: 295235
Molecular Formular: C5H6NNaO2S
Molecular Mass: 167.16141
Monoisotopic Mass: 167.00169372
SMILES and InChIs

SMILES:
[Na+].O.[n+]1(c(cccc1)[S-])[O-]
Canonical SMILES:
[S-]c1cccc[n+]1[O-].O.[Na+]
InChI:
InChI=1S/C5H5NOS.Na.H2O/c7-6-4-2-1-3-5(6)8;;/h1-4,8H;;1H2/q;+1;/p-1
InChIKey:
HTJXGDXCIFMYMU-UHFFFAOYSA-M

Cite this record

CBID:295235 http://www.chembase.cn/molecule-295235.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium (1-oxidopyridin-1-ium-2-yl)sulfanide hydrate
IUPAC Traditional name
sodium (1-oxidopyridin-1-ium-2-yl)sulfanide hydrate
Synonyms
2-Mercaptopyridine N-oxide sodium salt hydrate
2-巯基吡啶 N-氧化物 钠盐 水合物
CAS Number
304675-78-3
MDL Number
MFCD00151244
Merck Index
147994
PubChem SID
180680766
PubChem CID
16212081

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 16212081 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.8428946  H Acceptors
H Donor LogD (pH = 5.5) 0.17694847 
LogD (pH = 7.4) -0.4128268  Log P 0.19550161 
Molar Refractivity 31.6388 cm3 Polarizability 13.255843 Å3
Polar Surface Area 26.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
UT9000000 expand Show data source
European Hazard Symbols
X expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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