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Dipyrithione
CAS: 3696-28-4 | C10H8N2O2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3696-28-4
Molecular Formula:
C10H8N2O2S2
Molecular Mass:
252.32 g/mol
Names and Synonyms:
Dipyrithione
Pyridine, 2,2′-dithiobis-, 1,1′-dioxide
Pyridine, 2,2′-dithiodi-, 1,1′-dioxide
Bis(2-pyridyl) disulfide di-N-oxide
Dipyrithione
2,2′-Dithiodipyridine 1,1′-dioxide
Bis(2-pyridyl-N-oxide) disulfide
2,2′-Dithiobispyridine 1,1′-dioxide
Bis(N-oxido-2-pyridyl) disulfide
Bis(2-pyridyl 1-oxide) disulfide
2,2′-Dithiobis(pyridine 1-oxide)
Bis(2-pyridine-N-oxide)disulfide
2,2′-Dithiobis(pyridine N-oxide)
Omadine disulfide
(1-Oxo-2-pyridyl) disulfide
OSY 20
Omadine DS
Di-2-pyridyl disulfide N,N′-dioxide
NSC 677437
2,2′-Dipyridyl disulfide bis-N-oxide
2,2′-Dipyridyl disulfide N,N′-bisoxide
OMDS
NSC 241716
NSC 84740
Pyrion disulfide
Pyrithione disulfide
bispyrithione
Sentex TBS
1-Oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium
Identifiers:
SMILES:
[O-][n+]1ccccc1SSc1cccc[n+]1[O-]
InChI:
InChI=1S/C10H8N2O2S2/c13-11-7-3-1-5-9(11)15-16-10-6-2-4-8-12(10)14/h1-8H
Key Properties
Melting Point
205 °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 | 252.32 g/mol | CAS Common Chemistry |
| 252.32000000000002 g/mol | RDKit | |
| 252.002719496 g/mol | RDKit | |
| Canonical SMILES | O=N=1C=CC=CC1SSC=2C=CC=CN2=O | CAS Common Chemistry |
| InChI | InChI=1S/C10H8N2O2S2/c13-11-7-3-1-5-9(11)15-16-10-6-2-4-8-12(10)14/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=ZHDBTKPXEJDTTQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 205 °C | CAS Common Chemistry |
| Name | Dipyrithione | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 53.879999999999995 Ų | RDKit |
| LogP | 1.7527999999999997 | RDKit |
| Molar Refractivity | 62.51800000000002 | RDKit |
