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Molecule
2,4-Dimethylsulfolane
CAS: 1003-78-7 · C6H12O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1003-78-7
- Molecular Formula
- C6H12O2S
- Molecular Mass
- 148.23 g/mol
Identifiers
CAS Registry Number
1003-78-7
SMILES
CC1CC(C)S(=O)(=O)C1
InChI Key
WKFQMDFSDQFAIC-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O2S/c1-5-3-6(2)9(7,8)4-5/h5-6H,3-4H2,1-2H3
Names and Synonyms
- 2,4-Dimethylsulfolane Systematic Name
- Thiophene, tetrahydro-2,4-dimethyl-, 1,1-dioxide Synonym
- 2,4-Dimethylsulfolane Synonym
- 2,4-Dimethyltetramethylene sulfone Synonym
- NSC 60703 Synonym
- 2,4-Dimethyl-tetrahydro-thiophene 1,1-dioxide Synonym
- 2,4-Dimethyl-1λ6-thiolane-1,1-dione Synonym
- 2,4-Dimethylthiolane 1,1-dioxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.23 g/mol | CAS Common Chemistry |
| 148.22699999999998 g/mol | RDKit | |
| 148.227 g/mol | RDKit | |
| 148.22 g/mol | chempirical lib | |
| Density | 1.14 g/cm³ | CAS Common Chemistry |
| 1.1362 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 281 °C | CAS Common Chemistry |
| Canonical SMILES | O=S1(=O)CC(C)CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O2S/c1-5-3-6(2)9(7,8)4-5/h5-6H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WKFQMDFSDQFAIC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -3 °C | CAS Common Chemistry |
| Name | 2,4-Dimethylsulfolane | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 0.8295 | RDKit |
| Molar Refractivity | 37.0298 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 148.055800624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 148.23 g/mol; density = 1.140 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O2S.
