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3-Nitro-2(1H)-Pyridinethione
CAS: 38240-29-8 | C5H4N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38240-29-8
Molecular Formula:
C5H4N2O2S
Molecular Mass:
156.17 g/mol
Names and Synonyms:
3-Nitro-2(1H)-Pyridinethione
2(1H)-Pyridinethione, 3-nitro-
2-Pyridinethiol, 3-nitro-
3-Nitro-2(1H)-pyridinethione
3-Nitro-2-pyridinethiol
2-Mercapto-3-nitropyridine
3-Nitro-2-mercaptopyridine
3-Nitropyridine-2-thione
NSC 98807
3-Nitro-1H-pyridine-2-thione
Identifiers:
SMILES:
O=[N+]([O-])c1cccnc1S
InChI:
InChI=1S/C5H4N2O2S/c8-7(9)4-2-1-3-6-5(4)10/h1-3H,(H,6,10)
Key Properties
Melting Point
174-175 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.17 g/mol | CAS Common Chemistry |
| 156.166 g/mol | RDKit | |
| 155.999348368 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=CNC1=S | CAS Common Chemistry |
| InChI | InChI=1S/C5H4N2O2S/c8-7(9)4-2-1-3-6-5(4)10/h1-3H,(H,6,10) | CAS Common Chemistry |
| InChI Key | InChIKey=LKNPLDRVWHXGKZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 174-175 °C | CAS Common Chemistry |
| Name | 3-Nitro-2(1H)-pyridinethione | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.03 Ų | RDKit |
| LogP | 1.2785 | RDKit |
| Molar Refractivity | 38.143400000000014 | RDKit |
