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Molecule
Dimethylsulfonioacetate
CAS: 4727-41-7 · C4H8O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4727-41-7
- Molecular Formula
- C4H8O2S
- Molecular Mass
- 120.17 g/mol
Identifiers
CAS Registry Number
4727-41-7
SMILES
C[S+](C)CC(=O)[O-]
InChI Key
PSBDWGZCVUAZQS-UHFFFAOYSA-N
InChI
InChI=1S/C4H8O2S/c1-7(2)3-4(5)6/h3H2,1-2H3
Names and Synonyms
- Dimethylsulfonioacetate Synonym
- Sulfonium, (carboxymethyl)dimethyl-, inner salt Synonym
- Sulfonium, (carboxymethyl)dimethyl-, hydroxide, inner salt Synonym
- (Carboxymethyl)dimethylsulfonium hydroxide, inner salt Synonym
- Acetothetin, dimethyl- Synonym
- Thiobetaine Synonym
- Dimethylthetin Synonym
- Dimethylsulfonioacetate Synonym
- Thetin, dimethyl- Synonym
- 2,2-Dimethylthetin Synonym
- Sulfobetaine Synonym
- 2-(Dimethylsulfaniumyl)acetate Synonym
- 2-Dimethylsulfonioacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.17 g/mol | CAS Common Chemistry |
| 120.17299999999999 g/mol | RDKit | |
| 120.173 g/mol | RDKit | |
| 120.166 g/mol | chempirical lib | |
| Canonical SMILES | O=C([O-])C[S+](C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O2S/c1-7(2)3-4(5)6/h3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PSBDWGZCVUAZQS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 241-242 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Dimethylsulfonioacetate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.129999999999995 Ų | RDKit |
| 40.13 Ų | RDKit | |
| LogP | -1.3858 | RDKit |
| Molar Refractivity | 29.08699999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 120.024500496 g/mol | RDKit |
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
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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
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MW = 120.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8O2S.
