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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 Weight:
120.17299999999999 g/mol
Names and Synonyms:
Dimethylsulfonioacetate
Sulfonium, (carboxymethyl)dimethyl-, inner salt
Sulfonium, (carboxymethyl)dimethyl-, hydroxide, inner salt
(Carboxymethyl)dimethylsulfonium hydroxide, inner salt
Acetothetin, dimethyl-
Thiobetaine
Dimethylthetin
Dimethylsulfonioacetate
Thetin, dimethyl-
2,2-Dimethylthetin
Sulfobetaine
2-(Dimethylsulfaniumyl)acetate
2-Dimethylsulfonioacetate
Identifiers:
SMILES:
C[S+](C)CC(=O)[O-]
InChI:
InChI=1S/C4H8O2S/c1-7(2)3-4(5)6/h3H2,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 120.17 g/mol | Legacy Database |
| cas-canonical-smile | O=C([O-])C[S+](C)C None | Legacy Database |
| cas-inchi | InChI=1S/C4H8O2S/c1-7(2)3-4(5)6/h3H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=PSBDWGZCVUAZQS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 241-242 °C @ Solvent: Ethanol None | Legacy Database |
| cas-name | Dimethylsulfonioacetate None | Legacy Database |
| LogP | -1.3858 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 120.17299999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 120.024500496 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 | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 40.129999999999995 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.08699999999999 | RDKit |
