Back to Search
Molecule
Ethyl 3-Methylthiopropionate
CAS: 13327-56-5 · C6H12O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13327-56-5
- Molecular Formula
- C6H12O2S
- Molecular Mass
- 148.23 g/mol
Identifiers
CAS Registry Number
13327-56-5
SMILES
CCOC(=O)CCSC
InChI Key
YSNWHRKJEKWJNY-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O2S/c1-3-8-6(7)4-5-9-2/h3-5H2,1-2H3
Names and Synonyms
- Ethyl 3-Methylthiopropionate Synonym
- Ethyl 3-methylthiopropionate Synonym
- Propanoic acid, 3-(methylthio)-, ethyl ester Synonym
- Propionic acid, 3-(methylthio)-, ethyl ester Synonym
- Ethyl β-methylthiopropionate Synonym
- 3-(Methylthio)propionic acid ethyl ester Synonym
- Ethyl 3-methylthiopropanoate Synonym
- NSC 165650 Synonym
- 3-(Methylthio)propanoic acid ethyl ester Synonym
- Ethyl 3-methylthio-1-propanoate Synonym
- Ethyl 3-methylmercapto-propionate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.23 g/mol | CAS Common Chemistry |
| 148.227 g/mol | RDKit | |
| 148.22 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)CCSC | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O2S/c1-3-8-6(7)4-5-9-2/h3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YSNWHRKJEKWJNY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 3-methylthiopropionate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.3026 | RDKit |
| Molar Refractivity | 39.63200000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 148.055800624 g/mol | RDKit |
| Boiling Point | 71-72 °C @ 0.8 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 = 148.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O2S.
