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Molecule
Bis[1-(Hydroxy-Κo)-2(1H)-Pyridinethionato-Κs2]Copper
CAS: 14915-37-8 · C10H8CuN2O2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14915-37-8
- Molecular Formula
- C10H8CuN2O2S2
- Molecular Mass
- 315.87 g/mol
Identifiers
CAS Registry Number
14915-37-8
SMILES
[Cu+2].[O-]n1ccccc1=S.[O-]n1ccccc1=S
InChI Key
XDUPUJNNHFTMQS-UHFFFAOYSA-N
InChI
InChI=1S/2C5H4NOS.Cu/c2*7-6-4-2-1-3-5(6)8;/h2*1-4H;/q2*-1;+2
Names and Synonyms
- Bis[1-(Hydroxy-Κo)-2(1H)-Pyridinethionato-Κs2]Copper Common Name
- Copper, bis[1-(hydroxy-κO)-2(1H)-pyridinethionato-κS2]- Synonym
- Copper, bis(1-hydroxy-2(1H)-pyridinethionato)- Synonym
- Copper, bis(1-hydroxy-2(1H)-pyridinethionato-O,S)- Synonym
- 2-Pyridinethiol, 1-oxide, Cu deriv. Synonym
- 2(1H)-Pyridinethione, 1-hydroxy-, copper complex Synonym
- Bis[1-(hydroxy-κO)-2(1H)-pyridinethionato-κS2]copper Synonym
- OM 1562 Synonym
- Omadine, cupric Synonym
- Bis(2-pyridinethiol 1-oxide)copper Synonym
- NSC 290408 Synonym
- Copper Omadine Synonym
- Copper(II) pyrithione Synonym
- Copper Omadine AQ 35 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 315.87 g/mol | CAS Common Chemistry |
| 315.86600000000004 g/mol | RDKit | |
| 315.866 g/mol | RDKit | |
| 318.876 g/mol | chempirical lib | |
| Canonical SMILES | [O-]1N2C=CC=CC2=[S][Cu+2]13[O-]N4C=CC=CC4=[S]3 | CAS Common Chemistry |
| InChI | InChI=1S/2C5H4NOS.Cu/c2*7-6-4-2-1-3-5(6)8;/h2*1-4H;/q2*-1;+2 | CAS Common Chemistry |
| InChI Key | InChIKey=XDUPUJNNHFTMQS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bis[1-(hydroxy-κO)-2(1H)-pyridinethionato-κS2]copper | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 55.98 Ų | RDKit |
| LogP | 3.124480000000001 | RDKit |
| 3.1245 | RDKit | |
| Molar Refractivity | 68.06200000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 314.93231699600005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| 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 = 315.87 g/mol. Edit any field — others recompute live.
