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Sodium Pyrithione
CAS: 3811-73-2 | C5H5NNaOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3811-73-2
Molecular Formula:
C5H5NNaOS
Molecular Weight:
150.15799999999996 g/mol
Names and Synonyms:
Sodium Pyrithione
2-Pyridinethiol, 1-oxide, sodium salt (1:1)
2-Pyridinethiol, 1-oxide, sodium salt
Sodium, (2-pyridylthio)-, N-oxide
2-Pyridinethiol, 1-oxide, sodium deriv.
Sodium 2-mercaptopyridine 1-oxide
Sodium 2-pyridinethiol 1-oxide
Sodium, (2-pyridinylthio)-, N-oxide
Sodium 2-pyridinethiol N-oxide
Thione (reagent)
2-Mercaptopyridine N-oxide sodium salt
Sodium 2-pyridinethiolate 1-oxide
2-Mercaptopyridine oxide sodium salt
2-Pyridinethiol N-oxide sodium salt
Sodium pyrithione
1-Oxo-2-pyridinethiol sodium salt
2-Mercaptopyridine 1-oxide sodium salt
Sodium pyridine-2-thione-N-oxide
Sodium 2-mercaptopyridine N-oxide
Sodium pyridine-1-oxide-2-thiolate
2-Pyridylthiol-N-oxide sodium salt
Topcide 280
San-aibac Sodium Omadine
Sodium 2-pyridinethiolate N-oxide
Tomicide S
Hokucide N 100
Sodium (2-pyridylthio-1-oxide)
Hokucide N38
Starcide SP 40
Identifiers:
SMILES:
[Na].[O-][n+]1ccccc1S
InChI:
InChI=1S/C5H5NOS.Na/c7-6-4-2-1-3-5(6)8;/h1-4,8H;
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 149.99895406 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.939999999999998 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.22789999999999994 | RDKit |
| molecular_mass | 150.16 g/mol | Legacy Database |
| cas-canonical-smile | [Na].O=N=1C=CC=CC1S None | Legacy Database |
| cas-inchi | InChI=1S/C5H5NOS.Na/c7-6-4-2-1-3-5(6)8;/h1-4,8H; None | Legacy Database |
| cas-inchi-key | InChIKey=XDILZEPJCPEDLT-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Sodium pyrithione None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.408000000000015 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 150.15799999999996 g/mol | RDKit |
