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Ethyl 2-Mercaptopropionate
CAS: 19788-49-9 | C5H10O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19788-49-9
Molecular Formula:
C5H10O2S
Molecular Weight:
134.2 g/mol
Names and Synonyms:
Ethyl 2-Mercaptopropionate
Ethyl 2-sulfanylpropanoate
2-Mercaptopropanoic acid ethyl ester
α-Mercaptopropionic acid ethyl ester
(±)-2-Mercaptopropionic acid ethyl ester
Ethyl 2-mercaptopropanoate
2-Mercaptopropionic acid ethyl ester
Ethyl α-mercaptopropionate
Ethyl 2-mercaptopropionate
Propionic acid, 2-mercapto-, ethyl ester
Propanoic acid, 2-mercapto-, ethyl ester
Identifiers:
SMILES:
CCOC(=O)C(C)S
InChI:
InChI=1S/C5H10O2S/c1-3-7-5(6)4(2)8/h4,8H,3H2,1-2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 134.2 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 134.04015056 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 26.3 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.8677999999999999 | RDKit |
| molecular_mass | 134.20 g/mol | Legacy Database |
| cas-boiling-point | 40-41 °C @ Press: 1 Torr None | Legacy Database |
| cas-canonical-smile | O=C(OCC)C(S)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H10O2S/c1-3-7-5(6)4(2)8/h4,8H,3H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=LXXNWCFBZHKFPT-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Ethyl 2-mercaptopropionate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.080999999999996 | RDKit |
