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2-Mercaptopyridine N-Oxide
CAS: 1121-31-9 | C5H5NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1121-31-9
Molecular Formula:
C5H5NOS
Molecular Weight:
127.16799999999999 g/mol
Names and Synonyms:
2-Mercaptopyridine N-Oxide
2-Pyridinethiol, 1-oxide
2-Mercaptopyridine 1-oxide
2-Mercaptopyridine N-oxide
2-Mercaptopyridine monoxide
2-Pyridinethiol N-oxide
Omadine
2-Mercaptopyridine oxide
2-Sulfanylpyridin-1-ium-1-olate
Identifiers:
SMILES:
[O-][n+]1ccccc1S
InChI:
InChI=1S/C5H5NOS/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
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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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 127.16799999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 127.00918478 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 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 | 0.6087000000000002 | RDKit |
| molecular_mass | 127.17 g/mol | Legacy Database |
| cas-canonical-smile | O=N=1C=CC=CC1S None | Legacy Database |
| cas-inchi | InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,8H None | Legacy Database |
| cas-inchi-key | InChIKey=FGVVTMRZYROCTH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 70-73 °C None | Legacy Database |
| cas-name | 2-Mercaptopyridine N-oxide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.653999999999996 | RDKit |
