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Molecule
Ammonium Thioglycolate
CAS: 5421-46-5 · C2H7NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5421-46-5
- Molecular Formula
- C2H7NO2S
- Molecular Mass
- 109.15 g/mol
Identifiers
CAS Registry Number
5421-46-5
SMILES
N.O=C(O)CS
InChI Key
ZZTCCAPMZLDHFM-UHFFFAOYSA-N
InChI
InChI=1S/C2H4O2S.H3N/c3-2(4)1-5;/h5H,1H2,(H,3,4);1H3
Names and Synonyms
- Ammonium Thioglycolate Common Name
- Acetic acid, 2-mercapto-, ammonium salt (1:1) Synonym
- Acetic acid, mercapto-, monoammonium salt Synonym
- Ammonium thioglycolate Synonym
- Ammonium mercaptoacetate Synonym
- Ammonium thioglycollate Synonym
- Thioglycolic acid ammonium salt Synonym
- Thiofaco A-50 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 109.15 g/mol | CAS Common Chemistry |
| 109.14999999999999 g/mol | RDKit | |
| 109.143 g/mol | chempirical lib | |
| Density | 1.21 g/cm³ | CAS Common Chemistry |
| 1.205 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ammonium_thioglycolate | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CS.N | CAS Common Chemistry |
| InChI | InChI=1S/C2H4O2S.H3N/c3-2(4)1-5;/h5H,1H2,(H,3,4);1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZZTCCAPMZLDHFM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 139-139.5 °C | CAS Common Chemistry |
| Name | Ammonium thioglycolate | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 72.3 Ų | RDKit |
| 74.6 Ų | chempirical lib | |
| LogP | 0.16279999999999994 | RDKit |
| 0.1628 | RDKit | |
| Molar Refractivity | 26.510900000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 109.019749464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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Quick conversion
MW = 109.15 g/mol; density = 1.210 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C2H7NO2S.
