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Molecule
Dipyrithione
CAS: 3696-28-4 · C10H8N2O2S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3696-28-4
- Molecular Formula
- C10H8N2O2S2
- Molecular Mass
- 252.32 g/mol
Identifiers
CAS Registry Number
3696-28-4
SMILES
[O-][n+]1ccccc1SSc1cccc[n+]1[O-]
InChI Key
ZHDBTKPXEJDTTQ-UHFFFAOYSA-N
InChI
InChI=1S/C10H8N2O2S2/c13-11-7-3-1-5-9(11)15-16-10-6-2-4-8-12(10)14/h1-8H
Names and Synonyms
- Dipyrithione Common Name
- Pyridine, 2,2′-dithiobis-, 1,1′-dioxide Synonym
- Pyridine, 2,2′-dithiodi-, 1,1′-dioxide Synonym
- Bis(2-pyridyl) disulfide di-N-oxide Synonym
- Dipyrithione Synonym
- 2,2′-Dithiodipyridine 1,1′-dioxide Synonym
- Bis(2-pyridyl-N-oxide) disulfide Synonym
- 2,2′-Dithiobispyridine 1,1′-dioxide Synonym
- Bis(N-oxido-2-pyridyl) disulfide Synonym
- Bis(2-pyridyl 1-oxide) disulfide Synonym
- 2,2′-Dithiobis(pyridine 1-oxide) Synonym
- Bis(2-pyridine-N-oxide)disulfide Synonym
- 2,2′-Dithiobis(pyridine N-oxide) Synonym
- Omadine disulfide Synonym
- (1-Oxo-2-pyridyl) disulfide Synonym
- OSY 20 Synonym
- Omadine DS Synonym
- Di-2-pyridyl disulfide N,N′-dioxide Synonym
- NSC 677437 Synonym
- 2,2′-Dipyridyl disulfide bis-N-oxide Synonym
- 2,2′-Dipyridyl disulfide N,N′-bisoxide Synonym
- OMDS Synonym
- NSC 241716 Synonym
- NSC 84740 Synonym
- Pyrion disulfide Synonym
- Pyrithione disulfide Synonym
- bispyrithione Synonym
- Sentex TBS Synonym
- 1-Oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.32 g/mol | CAS Common Chemistry |
| 252.32000000000002 g/mol | RDKit | |
| 254.199 g/mol | chempirical lib | |
| 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 |
| 53.88 Ų | RDKit | |
| LogP | 1.7527999999999997 | RDKit |
| 1.7528 | RDKit | |
| Molar Refractivity | 62.51800000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 252.002719496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
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 = 252.32 g/mol. Edit any field — others recompute live.
