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Calcium Thioglycolate
CAS: 814-71-1 | C2H4CaO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
814-71-1
Molecular Formula:
C2H4CaO2S
Molecular Weight:
132.197 g/mol
Names and Synonyms:
Calcium Thioglycolate
Acetic acid, 2-mercapto-, calcium salt (2:1)
Acetic acid, mercapto-, calcium salt (2:1)
Calcium thioglycolate
Calcium thioglycollate
Depil
Ebacream
Jully
Surgex
Vikor
Bis[(2-sulfanylacetyl)oxy]calcium
Calcium mercaptoacetate
Identifiers:
SMILES:
O=C(O)CS.[Ca]
InChI:
InChI=1S/C2H4O2S.Ca/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 | 132.20 g/mol | Legacy Database |
| cas-canonical-smile | [Ca].O=C(O)CS None | Legacy Database |
| cas-inchi | InChI=1S/C2H4O2S.Ca/c3-2(4)1-5;/h5H,1H2,(H,3,4); None | Legacy Database |
| cas-inchi-key | InChIKey=DOWVFKZNSMMYBE-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Calcium thioglycolate None | Legacy Database |
| LogP | -0.38 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 132.197 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 131.95579134800002 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 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 | 27.2428 | RDKit |
