Back to Search
Molecule
Sulfolene
CAS: 77-79-2 · C4H6O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 77-79-2
- Molecular Formula
- C4H6O2S
- Molecular Mass
- 118.16 g/mol
Identifiers
CAS Registry Number
77-79-2
SMILES
O=S1(=O)CC=CC1
InChI Key
MBDNRNMVTZADMQ-UHFFFAOYSA-N
InChI
InChI=1S/C4H6O2S/c5-7(6)3-1-2-4-7/h1-2H,3-4H2
Names and Synonyms
- Sulfolene Synonym
- Thiophene, 2,5-dihydro-, 1,1-dioxide Synonym
- 2,5-Dihydrothiophene 1,1-dioxide Synonym
- 3-Sulfolene Synonym
- 2,5-Dihydrothiophene sulfone Synonym
- 2,5-Dihydrothiophene dioxide Synonym
- β-Sulfolene Synonym
- 2,5-Dihydrothiophene S,S-dioxide Synonym
- Sulfolene Synonym
- Sulpholene Synonym
- NSC 48532 Synonym
- NSC 56373 Synonym
- 2,5-Dihydrothiophen-1,1-dioxide Synonym
- Butadiene sulfone Synonym
- 2,5-Dihydro-1λ6-thiophene-1,1-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.16 g/mol | CAS Common Chemistry |
| 118.15699999999998 g/mol | RDKit | |
| 118.157 g/mol | RDKit | |
| 118.15 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Sulfolene | CAS Common Chemistry |
| Canonical SMILES | O=S1(=O)CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H6O2S/c5-7(6)3-1-2-4-7/h1-2H,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MBDNRNMVTZADMQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64-65.5 °C | CAS Common Chemistry |
| Name | 3-Sulfolene | CAS Common Chemistry |
| Sulfolene | CAS Common Chemistry | |
| Heavy Atom Count | 7 | 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 | -0.028999999999999915 | RDKit |
| -0.029 | RDKit | |
| Molar Refractivity | 27.79379999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 118.008850432 g/mol | RDKit |
| Boiling Point | 149.5-150 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 118.16 g/mol. Edit any field — others recompute live.
