Back to Search
Molecule
Ethyl Mercaptoacetate
CAS: 623-51-8 · C4H8O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 623-51-8
- Molecular Formula
- C4H8O2S
- Molecular Mass
- 120.17 g/mol
Identifiers
CAS Registry Number
623-51-8
SMILES
CCOC(=O)CS
InChI Key
PVBRSNZAOAJRKO-UHFFFAOYSA-N
InChI
InChI=1S/C4H8O2S/c1-2-6-4(5)3-7/h7H,2-3H2,1H3
Names and Synonyms
- Ethyl Mercaptoacetate Synonym
- Acetic acid, 2-mercapto-, ethyl ester Synonym
- Acetic acid, mercapto-, ethyl ester Synonym
- Ethyl thioglycolate Synonym
- Ethyl mercaptoacetate Synonym
- Ethyl 2-mercaptoacetate Synonym
- Ethyl α-mercaptoacetate Synonym
- Mercaptoacetic acid ethyl ester Synonym
- Thioglycolic acid ethyl ester Synonym
- 2-Mercaptoacetic acid ethyl ester Synonym
- Ethoxycarbonylmethanethiol Synonym
- Ethylthiomethyl acetate Synonym
- NSC 8834 Synonym
- Sulfanylacetic acid ethyl ester Synonym
- Ethyl 2-sulfanylacetate Synonym
- Ethyl sulfanylacetate 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 | |
| Density | 1.15 g/cm³ | CAS Common Chemistry |
| 1.148 g/cm3 @ 26 °C | CAS Common Chemistry | |
| Boiling Point | 157 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CS | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O2S/c1-2-6-4(5)3-7/h7H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PVBRSNZAOAJRKO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl mercaptoacetate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.4793 | RDKit |
| Molar Refractivity | 30.48599999999999 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
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 = 120.17 g/mol; density = 1.150 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8O2S.
