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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 Weight:
118.15699999999998 g/mol
Names and Synonyms:
Sulfolene
Thiophene, 2,5-dihydro-, 1,1-dioxide
2,5-Dihydrothiophene 1,1-dioxide
3-Sulfolene
2,5-Dihydrothiophene sulfone
2,5-Dihydrothiophene dioxide
β-Sulfolene
2,5-Dihydrothiophene S,S-dioxide
Sulfolene
Sulpholene
NSC 48532
NSC 56373
2,5-Dihydrothiophen-1,1-dioxide
Butadiene sulfone
2,5-Dihydro-1λ6-thiophene-1,1-dione
Identifiers:
SMILES:
O=S1(=O)CC=CC1
InChI:
InChI=1S/C4H6O2S/c5-7(6)3-1-2-4-7/h1-2H,3-4H2
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 | 118.15699999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 118.008850432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 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 | -0.028999999999999915 | RDKit |
| molecular_mass | 118.16 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Sulfolene None | Legacy Database |
| cas-boiling-point | 149.5-150 °C @ Press: 15 Torr None | Legacy Database |
| cas-canonical-smile | O=S1(=O)CC=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H6O2S/c5-7(6)3-1-2-4-7/h1-2H,3-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=MBDNRNMVTZADMQ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 64-65.5 °C None | Legacy Database |
| cas-name | 3-Sulfolene None | Legacy Database |
| wikipedia-name | Sulfolene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.79379999999999 | RDKit |
