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2,4-Dimethylsulfolane
CAS: 1003-78-7 | C6H12O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1003-78-7
Molecular Formula:
C6H12O2S
Molecular Weight:
148.22699999999998 g/mol
Names and Synonyms:
2,4-Dimethylsulfolane
2,4-Dimethylthiolane 1,1-dioxide
2,4-Dimethyl-1λ6-thiolane-1,1-dione
2,4-Dimethylsulfolane
2,4-Dimethyltetramethylene sulfone
Thiophene, tetrahydro-2,4-dimethyl-, 1,1-dioxide
2,4-Dimethyl-tetrahydro-thiophene 1,1-dioxide
NSC 60703
Identifiers:
SMILES:
CC1CC(C)S(=O)(=O)C1
InChI:
InChI=1S/C6H12O2S/c1-5-3-6(2)9(7,8)4-5/h5-6H,3-4H2,1-2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 148.22699999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 148.055800624 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 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 | 34.14 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.8295 | RDKit |
| molecular_mass | 148.23 g/mol | Legacy Database |
| density | 1.14 g/cm³ | Legacy Database |
| cas-boiling-point | 281 °C None | Legacy Database |
| cas-canonical-smile | O=S1(=O)CC(C)CC1C None | Legacy Database |
| cas-density | 1.1362 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H12O2S/c1-5-3-6(2)9(7,8)4-5/h5-6H,3-4H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=WKFQMDFSDQFAIC-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -3 °C None | Legacy Database |
| cas-name | 2,4-Dimethylsulfolane None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.0298 | RDKit |
