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Molecule
2-Mercaptopyridine N-Oxide
CAS: 1121-31-9 · C5H5NOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1121-31-9
- Molecular Formula
- C5H5NOS
- Molecular Mass
- 127.17 g/mol
Identifiers
CAS Registry Number
1121-31-9
SMILES
[O-][n+]1ccccc1S
InChI Key
FGVVTMRZYROCTH-UHFFFAOYSA-N
InChI
InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,8H
Names and Synonyms
- 2-Mercaptopyridine N-Oxide Synonym
- 2-Pyridinethiol, 1-oxide Synonym
- 2-Mercaptopyridine 1-oxide Synonym
- 2-Mercaptopyridine N-oxide Synonym
- 2-Mercaptopyridine monoxide Synonym
- 2-Pyridinethiol N-oxide Synonym
- Omadine Synonym
- 2-Mercaptopyridine oxide Synonym
- 2-Sulfanylpyridin-1-ium-1-olate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.17 g/mol | CAS Common Chemistry |
| 127.16799999999999 g/mol | RDKit | |
| 127.168 g/mol | RDKit | |
| 127.161 g/mol | chempirical lib | |
| Canonical SMILES | O=N=1C=CC=CC1S | CAS Common Chemistry |
| InChI | InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,8H | CAS Common Chemistry |
| InChI Key | InChIKey=FGVVTMRZYROCTH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 70-73 °C | CAS Common Chemistry |
| Name | 2-Mercaptopyridine N-oxide | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 0.6087000000000002 | RDKit |
| 0.6087 | RDKit | |
| Molar Refractivity | 32.653999999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 127.00918478 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 127.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5NOS.
