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Molecule
Ethyl (Methylthio)Acetate
CAS: 4455-13-4 · C5H10O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4455-13-4
- Molecular Formula
- C5H10O2S
- Molecular Mass
- 134.20 g/mol
Identifiers
CAS Registry Number
4455-13-4
SMILES
CCOC(=O)CSC
InChI Key
MDIAKIHKBBNYHF-UHFFFAOYSA-N
InChI
InChI=1S/C5H10O2S/c1-3-7-5(6)4-8-2/h3-4H2,1-2H3
Names and Synonyms
- Ethyl (Methylthio)Acetate Common Name
- Acetic acid, 2-(methylthio)-, ethyl ester Synonym
- Acetic acid, (methylthio)-, ethyl ester Synonym
- Ethyl (methylthio)acetate Synonym
- Ethyl 2-methylthioacetate Synonym
- NSC 165655 Synonym
- (Methylsulfanyl)acetic acid ethyl ester Synonym
- (Methylthio)acetic acid ethyl ester Synonym
- Ethyl 2-(methylsulfanyl)acetate Synonym
- Ethyl methylmercapto-acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 134.20 g/mol | CAS Common Chemistry |
| 134.2 g/mol | RDKit | |
| 134.193 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)CSC | CAS Common Chemistry |
| InChI | InChI=1S/C5H10O2S/c1-3-7-5(6)4-8-2/h3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MDIAKIHKBBNYHF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl (methylthio)acetate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.9125 | RDKit |
| Molar Refractivity | 35.01499999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 134.04015056 g/mol | RDKit |
| Boiling Point | 62 °C @ 13 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
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MW = 134.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H10O2S.
