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Molecule
Methyl Thioglycolate
CAS: 2365-48-2 · C3H6O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2365-48-2
- Molecular Formula
- C3H6O2S
- Molecular Mass
- 106.15 g/mol
Identifiers
CAS Registry Number
2365-48-2
SMILES
COC(=O)CS
InChI Key
MKIJJIMOAABWGF-UHFFFAOYSA-N
InChI
InChI=1S/C3H6O2S/c1-5-3(4)2-6/h6H,2H2,1H3
Names and Synonyms
- Methyl Thioglycolate Common Name
- Acetic acid, 2-mercapto-, methyl ester Synonym
- Acetic acid, mercapto-, methyl ester Synonym
- Methyl mercaptoacetate Synonym
- Methyl thioglycolate Synonym
- Thioglycolic acid methyl ester Synonym
- Methyl 2-mercaptoacetate Synonym
- Mercaptoacetic acid methyl ester Synonym
- Methyl α-mercaptoacetate Synonym
- NSC 75117 Synonym
- 2-Mercaptoacetic acid methyl ester Synonym
- Methyl sulfanylacetate Synonym
- Methyl 2-sulfanylacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 106.15 g/mol | CAS Common Chemistry |
| 106.146 g/mol | RDKit | |
| 106.139 g/mol | chempirical lib | |
| 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 |
| 0.0892 | RDKit | |
| Molar Refractivity | 25.868999999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 106.008850432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 106.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H6O2S.
