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Ammonium Thioglycolate
CAS: 5421-46-5 | C2H7NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5421-46-5
Molecular Formula:
C2H7NO2S
Molecular Weight:
109.14999999999999 g/mol
Names and Synonyms:
Ammonium Thioglycolate
Thiofaco A-50
Thioglycolic acid ammonium salt
Ammonium thioglycollate
Ammonium mercaptoacetate
Ammonium thioglycolate
Acetic acid, mercapto-, monoammonium salt
Acetic acid, 2-mercapto-, ammonium salt (1:1)
Identifiers:
SMILES:
N.O=C(O)CS
InChI:
InChI=1S/C2H4O2S.H3N/c3-2(4)1-5;/h5H,1H2,(H,3,4);1H3
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 | 109.15 g/mol | Legacy Database |
| density | 1.21 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Ammonium_thioglycolate None | Legacy Database |
| cas-canonical-smile | O=C(O)CS.N None | Legacy Database |
| cas-density | 1.205 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C2H4O2S.H3N/c3-2(4)1-5;/h5H,1H2,(H,3,4);1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ZZTCCAPMZLDHFM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 139-139.5 °C None | Legacy Database |
| cas-name | Ammonium thioglycolate None | Legacy Database |
| wikipedia-name | Ammonium thioglycolate None | Legacy Database |
| LogP | 0.16279999999999994 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 109.14999999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 109.019749464 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 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 | 72.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.510900000000003 | RDKit |
