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Molecule
Thioglycolic Acid
CAS: 68-11-1 · C2H4O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 68-11-1
- Molecular Formula
- C2H4O2S
- Molecular Mass
- 92.12 g/mol
Identifiers
CAS Registry Number
68-11-1
SMILES
O=C(O)CS
InChI Key
CWERGRDVMFNCDR-UHFFFAOYSA-N
InChI
InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 92.12 g/mol | CAS Common Chemistry |
| 92.119 g/mol | RDKit | |
| 92.112 g/mol | chempirical lib | |
| Density | 1.33 g/cm³ | CAS Common Chemistry |
| 1.3253 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thioglycolic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CS | CAS Common Chemistry |
| InChI | InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=CWERGRDVMFNCDR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -16.5 °C | CAS Common Chemistry |
| Name | Thioglycolic acid | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.0008000000000000229 | RDKit |
| 0.0008 | RDKit | |
| Molar Refractivity | 21.488799999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 91.993200368 g/mol | RDKit |
| Boiling Point | 120 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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 = 92.12 g/mol; density = 1.330 g/mL. Edit any field — others recompute live.
