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Carbonyl Sulfide
CAS: 463-58-1 | COS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
463-58-1
Molecular Formula:
COS
Molecular Weight:
60.077 g/mol
Names and Synonyms:
Carbonyl Sulfide
Carbonyl sulfide
OCS
Thiocarbonyl oxide
Carbon oxide sulfide
Carbon monoxide monosulfide
Oxycarbon sulfide (COS)
Carbon oxysulfide (COS)
Carbonyl sulfide (COS)
Carbon oxysulfide
Carbon oxide sulfide (COS)
Identifiers:
SMILES:
O=C=S
InChI:
InChI=1S/COS/c2-1-3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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80
60
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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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 60.077 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 59.96698562 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 3 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.2511 | RDKit |
| molecular_mass | 60.08 g/mol | Legacy Database |
| density | 1.03 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Carbonyl_sulfide None | Legacy Database |
| cas-boiling-point | -50 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | O=C=S None | Legacy Database |
| cas-density | 1.028 g/cm3 @ Temp: 17 °C None | Legacy Database |
| cas-inchi | InChI=1S/COS/c2-1-3 None | Legacy Database |
| cas-inchi-key | InChIKey=JJWKPURADFRFRB-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -138 °C None | Legacy Database |
| cas-name | Carbonyl sulfide None | Legacy Database |
| wikipedia-name | Carbonyl sulfide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 13.2845 | RDKit |
