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Molecule
2,2′-Dithiobis[5-Nitropyridine]
CAS: 2127-10-8 · C10H6N4O4S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2127-10-8
- Molecular Formula
- C10H6N4O4S2
- Molecular Mass
- 310.32 g/mol
Identifiers
CAS Registry Number
2127-10-8
SMILES
O=[N+]([O-])c1ccc(SSc2ccc([N+](=O)[O-])cn2)nc1
InChI Key
ROUFCTKIILEETD-UHFFFAOYSA-N
InChI
InChI=1S/C10H6N4O4S2/c15-13(16)7-1-3-9(11-5-7)19-20-10-4-2-8(6-12-10)14(17)18/h1-6H
Names and Synonyms
- 2,2′-Dithiobis[5-Nitropyridine] Synonym
- Pyridine, 2,2′-dithiobis[5-nitro- Synonym
- 2,2′-Dithiobis[5-nitropyridine] Synonym
- 2,2′-Dithiobis(5-nitropyridine) Synonym
- DTNP Synonym
- Bis(5-nitro-2-pyridyl) disulfide Synonym
- 5,5′-Dinitro-2,2′-dipyridyl disulfide Synonym
- 5-Nitro-2-pyridyl disulfide Synonym
- 6,6′-Dithiobis(3-nitropyridine) Synonym
- 2,2′-Bis(5-nitropyridyl) disulfide Synonym
- 5,5′-Dinitro-2,2′-dithiobis[pyridine] Synonym
- NSC 677436 Synonym
- NSC 149336 Synonym
- 5,5′-Dinitro-2,2′-dithiodipyridine Synonym
- Bis(5-nitropyridin-2-yl) disulfide Synonym
- 2,2′-Dithiodi(5-nitropyridine) Synonym
- 1,2-Bis(5-nitropyridin-2-yl)disulfane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 310.32 g/mol | CAS Common Chemistry |
| 310.31600000000003 g/mol | RDKit | |
| 310.316 g/mol | RDKit | |
| 312.195 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CN=C(SSC2=NC=C(C=C2)N(=O)=O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H6N4O4S2/c15-13(16)7-1-3-9(11-5-7)19-20-10-4-2-8(6-12-10)14(17)18/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=ROUFCTKIILEETD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150-151 °C | CAS Common Chemistry |
| Name | 2,2′-Dithiobis[5-nitropyridine] | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 112.06 Ų | RDKit |
| LogP | 3.0924000000000014 | RDKit |
| 3.0924 | RDKit | |
| Molar Refractivity | 73.49680000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 309.98304667200006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 310.32 g/mol. Edit any field — others recompute live.
