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Methyl Thioglycolate
CAS: 2365-48-2 | C3H6O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2365-48-2
Molecular Formula:
C3H6O2S
Molecular Mass:
106.15 g/mol
Names and Synonyms:
Methyl Thioglycolate
Acetic acid, 2-mercapto-, methyl ester
Acetic acid, mercapto-, methyl ester
Methyl mercaptoacetate
Methyl thioglycolate
Thioglycolic acid methyl ester
Methyl 2-mercaptoacetate
Mercaptoacetic acid methyl ester
Methyl α-mercaptoacetate
NSC 75117
2-Mercaptoacetic acid methyl ester
Methyl sulfanylacetate
Methyl 2-sulfanylacetate
Identifiers:
SMILES:
COC(=O)CS
InChI:
InChI=1S/C3H6O2S/c1-5-3(4)2-6/h6H,2H2,1H3
Key Properties
Boiling Point
148 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 106.15 g/mol | CAS Common Chemistry |
| 106.146 g/mol | RDKit | |
| 106.008850432 g/mol | RDKit | |
| Boiling Point | 148 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CS | CAS Common Chemistry |
| InChI | InChI=1S/C3H6O2S/c1-5-3(4)2-6/h6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MKIJJIMOAABWGF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl thioglycolate | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.08919999999999989 | RDKit |
| Molar Refractivity | 25.868999999999993 | RDKit |
