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Molecule
4,4′-Dithiodipyridine
CAS: 2645-22-9 · C10H8N2S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2645-22-9
- Molecular Formula
- C10H8N2S2
- Molecular Mass
- 220.32 g/mol
Identifiers
CAS Registry Number
2645-22-9
SMILES
c1cc(SSc2ccncc2)ccn1
InChI Key
UHBAPGWWRFVTFS-UHFFFAOYSA-N
InChI
InChI=1S/C10H8N2S2/c1-5-11-6-2-9(1)13-14-10-3-7-12-8-4-10/h1-8H
Names and Synonyms
- 4,4′-Dithiodipyridine Synonym
- Pyridine, 4,4′-dithiobis- Synonym
- Pyridine, 4,4′-dithiodi- Synonym
- 4,4′-Dithiobis[pyridine] Synonym
- 4,4′-Dithiodipyridine Synonym
- 4,4′-Dipyridine disulfide Synonym
- Di(4-Pyridyl) disulfide Synonym
- 4,4′-Dipyridyl disulfide Synonym
- 4,4′-Dithiopyridine Synonym
- 4-Pyridyl disulfide Synonym
- Bis(4-pyridyl) disulfide Synonym
- Aldrithiol 4 Synonym
- Bis(4-pyridinyl) disulfide Synonym
- 4,4′-Bipyridyl disulfide Synonym
- NSC 367080 Synonym
- 4-(Pyridin-4-yldisulfanyl)pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.32 g/mol | CAS Common Chemistry |
| 220.32200000000003 g/mol | RDKit | |
| 220.322 g/mol | RDKit | |
| 222.201 g/mol | chempirical lib | |
| Canonical SMILES | N=1C=CC(SSC=2C=CN=CC2)=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8N2S2/c1-5-11-6-2-9(1)13-14-10-3-7-12-8-4-10/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=UHBAPGWWRFVTFS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 155 °C @ Solvent: Benzene, Ligroine | CAS Common Chemistry |
| Name | 4,4′-Dithiodipyridine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| LogP | 3.2760000000000016 | RDKit |
| 3.276 | RDKit | |
| Molar Refractivity | 60.188000000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 220.012890256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
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.
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MW = 220.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8N2S2.
