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Molecule
Sodium Pyrithione
CAS: 3811-73-2 · C5H5NNaOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3811-73-2
- Molecular Formula
- C5H5NNaOS
- Molecular Mass
- 150.16 g/mol
Identifiers
CAS Registry Number
3811-73-2
SMILES
[Na].[O-][n+]1ccccc1S
InChI Key
XDILZEPJCPEDLT-UHFFFAOYSA-N
InChI
InChI=1S/C5H5NOS.Na/c7-6-4-2-1-3-5(6)8;/h1-4,8H;
Names and Synonyms
- Sodium Pyrithione Synonym
- 2-Pyridinethiol, 1-oxide, sodium salt (1:1) Synonym
- 2-Pyridinethiol, 1-oxide, sodium salt Synonym
- Sodium, (2-pyridylthio)-, N-oxide Synonym
- 2-Pyridinethiol, 1-oxide, sodium deriv. Synonym
- Sodium 2-mercaptopyridine 1-oxide Synonym
- Sodium 2-pyridinethiol 1-oxide Synonym
- Sodium, (2-pyridinylthio)-, N-oxide Synonym
- Sodium 2-pyridinethiol N-oxide Synonym
- Thione (reagent) Synonym
- 2-Mercaptopyridine N-oxide sodium salt Synonym
- Sodium 2-pyridinethiolate 1-oxide Synonym
- 2-Mercaptopyridine oxide sodium salt Synonym
- 2-Pyridinethiol N-oxide sodium salt Synonym
- Sodium pyrithione Synonym
- 1-Oxo-2-pyridinethiol sodium salt Synonym
- 2-Mercaptopyridine 1-oxide sodium salt Synonym
- Sodium pyridine-2-thione-N-oxide Synonym
- Sodium 2-mercaptopyridine N-oxide Synonym
- Sodium pyridine-1-oxide-2-thiolate Synonym
- 2-Pyridylthiol-N-oxide sodium salt Synonym
- Topcide 280 Synonym
- San-aibac Sodium Omadine Synonym
- Sodium 2-pyridinethiolate N-oxide Synonym
- Tomicide S Synonym
- Hokucide N 100 Synonym
- Sodium (2-pyridylthio-1-oxide) Synonym
- Hokucide N38 Synonym
- Starcide SP 40 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.16 g/mol | CAS Common Chemistry |
| 150.15799999999996 g/mol | RDKit | |
| 150.158 g/mol | RDKit | |
| 151.159 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=N=1C=CC=CC1S | CAS Common Chemistry |
| InChI | InChI=1S/C5H5NOS.Na/c7-6-4-2-1-3-5(6)8;/h1-4,8H; | CAS Common Chemistry |
| InChI Key | InChIKey=XDILZEPJCPEDLT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium pyrithione | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.939999999999998 Ų | RDKit |
| 26.94 Ų | RDKit | |
| LogP | 0.22789999999999994 | RDKit |
| 0.2279 | RDKit | |
| Molar Refractivity | 38.408000000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 149.99895406 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 150.16 g/mol. Edit any field — others recompute live.
