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Thioglycolic Acid
CAS: 68-11-1 | C2H4O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
68-11-1
Molecular Formula:
C2H4O2S
Molecular Weight:
92.119 g/mol
Names and Synonyms:
Thioglycolic Acid
Synonym
Acetic acid, 2-mercapto-
Synonym
Acetic acid, mercapto-
Synonym
2-Mercaptoacetic acid
Synonym
Glycolic acid, 2-thio-
Synonym
Thiovanic acid
Synonym
2-Thioglycolic acid
Synonym
Thioglycolic acid
Synonym
α-Mercaptoacetic acid
Synonym
Mercaptoacetic acid
Synonym
2-Mercaptoethanoic acid
Synonym
Sulfhydrylacetic acid
Synonym
NSC 1894
Synonym
TGA
Synonym
2-Sulfanylacetic acid
Synonym
Identifiers:
SMILES:
O=C(O)CS
InChI:
InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 92.12 g/mol | Legacy Database |
| density | 1.33 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Thioglycolic_acid None | Legacy Database |
| cas-boiling-point | 120 °C @ Press: 20 Torr None | Legacy Database |
| cas-canonical-smile | O=C(O)CS None | Legacy Database |
| cas-density | 1.3253 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4) None | Legacy Database |
| cas-inchi-key | InChIKey=CWERGRDVMFNCDR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -16.5 °C None | Legacy Database |
| cas-name | Thioglycolic acid None | Legacy Database |
| wikipedia-name | Thioglycolic acid None | Legacy Database |
| LogP | 0.0008000000000000229 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 92.119 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 91.993200368 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.488799999999998 | RDKit |