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Molecule
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
Identifiers
CAS Registry Number
38240-29-8
SMILES
O=[N+]([O-])c1cccnc1S
InChI Key
LKNPLDRVWHXGKZ-UHFFFAOYSA-N
InChI
InChI=1S/C5H4N2O2S/c8-7(9)4-2-1-3-6-5(4)10/h1-3H,(H,6,10)
Names and Synonyms
- 3-Nitro-2(1H)-Pyridinethione Synonym
- 2(1H)-Pyridinethione, 3-nitro- Synonym
- 2-Pyridinethiol, 3-nitro- Synonym
- 3-Nitro-2(1H)-pyridinethione Synonym
- 3-Nitro-2-pyridinethiol Synonym
- 2-Mercapto-3-nitropyridine Synonym
- 3-Nitro-2-mercaptopyridine Synonym
- 3-Nitropyridine-2-thione Synonym
- NSC 98807 Synonym
- 3-Nitro-1H-pyridine-2-thione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.17 g/mol | CAS Common Chemistry |
| 156.166 g/mol | RDKit | |
| 156.159 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 155.999348368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 156.17 g/mol. Edit any field — others recompute live.
