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Deuterated Dmso
CAS: 2206-27-1 | C2H6OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2206-27-1
Molecular Formula:
C2H6OS
Molecular Weight:
84.17261066799999 g/mol
Names and Synonyms:
Deuterated Dmso
Bis(trideuteromethyl) sulfoxide
Di(methyl-d3) sulfoxide
Hexadeuteriodimethyl sulfoxide
DMSO-d6
Sulfinylbis(methane-d3)
Dimethyl sulfoxide-d6
Dimethyl-d6 sulfoxide
1,1′-Sulfinylbis[methane-d3]
Methane-d3, sulfinylbis-
(Methyl sulfoxide)-d6
Methane-d3, 1,1′-sulfinylbis-
Perdeuterated thioacetone
Perdeuterated dimethyl sulfoxide
Deuterated-DMSO
Bis(trideuteriomethyl) sulfoxide
Perdeuteriodimethyl sulfoxide
Identifiers:
SMILES:
[2H]C([2H])([2H])S(=O)C([2H])([2H])[2H]
InChI:
InChI=1S/C2H6OS/c1-4(2)3/h1-2H3/i1D3,2D3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 84.17 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Deuterated_DMSO None | Legacy Database |
| cas-boiling-point | 74 °C @ Press: 11 Torr None | Legacy Database |
| cas-canonical-smile | O=S(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C2H6OS/c1-4(2)3/h1-2H3/i1D3,2D3 None | Legacy Database |
| cas-inchi-key | InChIKey=IAZDPXIOMUYVGZ-WFGJKAKNSA-N None | Legacy Database |
| cas-name | DMSO-d6 None | Legacy Database |
| wikipedia-name | Deuterated DMSO None | Legacy Database |
| LogP | -0.005299999999999971 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 84.17261066799999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 84.051596288 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 4 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 19.990399999999998 | RDKit |
