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Molecule
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 Mass
- 132.20 g/mol
Identifiers
CAS Registry Number
814-71-1
SMILES
O=C(O)CS.[Ca]
InChI Key
DOWVFKZNSMMYBE-UHFFFAOYSA-N
InChI
InChI=1S/C2H4O2S.Ca/c3-2(4)1-5;/h5H,1H2,(H,3,4);
Names and Synonyms
- Calcium Thioglycolate Synonym
- Acetic acid, 2-mercapto-, calcium salt (2:1) Synonym
- Acetic acid, mercapto-, calcium salt (2:1) Synonym
- Calcium thioglycolate Synonym
- Calcium thioglycollate Synonym
- Depil Synonym
- Ebacream Synonym
- Jully Synonym
- Surgex Synonym
- Vikor Synonym
- Bis[(2-sulfanylacetyl)oxy]calcium Synonym
- Calcium mercaptoacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.20 g/mol | CAS Common Chemistry |
| 132.197 g/mol | RDKit | |
| 134.206 g/mol | chempirical lib | |
| Canonical SMILES | [Ca].O=C(O)CS | CAS Common Chemistry |
| InChI | InChI=1S/C2H4O2S.Ca/c3-2(4)1-5;/h5H,1H2,(H,3,4); | CAS Common Chemistry |
| InChI Key | InChIKey=DOWVFKZNSMMYBE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Calcium thioglycolate | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | -0.38 | RDKit |
| Molar Refractivity | 27.2428 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 131.95579134800002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 132.20 g/mol. Edit any field — others recompute live.
