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4,4′-Dithiodipyridine
CAS: 2645-22-9 | C10H8N2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2645-22-9
Molecular Formula:
C10H8N2S2
Molecular Mass:
220.32 g/mol
Names and Synonyms:
4,4′-Dithiodipyridine
Pyridine, 4,4′-dithiobis-
Pyridine, 4,4′-dithiodi-
4,4′-Dithiobis[pyridine]
4,4′-Dithiodipyridine
4,4′-Dipyridine disulfide
Di(4-Pyridyl) disulfide
4,4′-Dipyridyl disulfide
4,4′-Dithiopyridine
4-Pyridyl disulfide
Bis(4-pyridyl) disulfide
Aldrithiol 4
Bis(4-pyridinyl) disulfide
4,4′-Bipyridyl disulfide
NSC 367080
4-(Pyridin-4-yldisulfanyl)pyridine
Identifiers:
SMILES:
c1cc(SSc2ccncc2)ccn1
InChI:
InChI=1S/C10H8N2S2/c1-5-11-6-2-9(1)13-14-10-3-7-12-8-4-10/h1-8H
Key Properties
Melting Point
155 °C @ Solvent: Benzene, Ligroine
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 | 220.32 g/mol | CAS Common Chemistry |
| 220.32200000000003 g/mol | RDKit | |
| 220.012890256 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 |
| 13 | chempirical lib | |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 2 | chempirical lib | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| 2 | chempirical lib | |
| Aromatic Ring Count | 2 | RDKit |
| 1 | chempirical lib | |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| 50.02 Ų | chempirical lib | |
| LogP | 3.2760000000000016 | RDKit |
| 3.276 | RDKit | |
| 1.6 | chempirical lib | |
| Molar Refractivity | 60.188000000000024 | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| 0.11 | chempirical lib |
Related Molecules
Other compounds with formula C10H8N2S2
