Back to Search
Molecule
Glycol Dimercaptoacetate
CAS: 123-81-9 · C6H10O4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 123-81-9
- Molecular Formula
- C6H10O4S2
- Molecular Mass
- 210.28 g/mol
Identifiers
CAS Registry Number
123-81-9
SMILES
O=C(CS)OCCOC(=O)CS
InChI Key
PSYGHMBJXWRQFD-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O4S2/c7-5(3-11)9-1-2-10-6(8)4-12/h11-12H,1-4H2
Names and Synonyms
- Glycol Dimercaptoacetate Common Name
- Acetic acid, 2-mercapto-, 1,1′-(1,2-ethanediyl) ester Synonym
- Acetic acid, mercapto-, ethylene ester Synonym
- Acetic acid, mercapto-, 1,2-ethanediyl ester Synonym
- Ethylene glycol, bis(mercaptoacetate) Synonym
- Glycol dimercaptoacetate Synonym
- Ethylene glycol bis(thioglycolate) Synonym
- Ethylene mercaptoacetate Synonym
- Ethylene glycol bis(thioglycolic ester) Synonym
- Glycol bis(mercaptoacetate) Synonym
- Ethylenebis(thioglycolate) Synonym
- Ethylene bis(mercaptoacetate) Synonym
- PETP Synonym
- EGTG (polythiol) Synonym
- EGTG Synonym
- Glycol(bis thioglycolate) Synonym
- NSC 30032 Synonym
- Ethylene glycol bis(2-mercaptoacetate) Synonym
- Thiocure GDMA Synonym
- 2-[(2-Sulfanylacetyl)oxy]ethyl 2-sulfanylacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.28 g/mol | CAS Common Chemistry |
| 210.27599999999998 g/mol | RDKit | |
| 210.276 g/mol | RDKit | |
| 210.262 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCCOC(=O)CS)CS | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O4S2/c7-5(3-11)9-1-2-10-6(8)4-12/h11-12H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PSYGHMBJXWRQFD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Glycol dimercaptoacetate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.6 Ų | RDKit |
| LogP | -0.06759999999999983 | RDKit |
| -0.0676 | RDKit | |
| Molar Refractivity | 49.624000000000024 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 210.0020508 g/mol | RDKit |
| Boiling Point | 129-130 °C @ 5 Torr | CAS Common Chemistry |
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
Convert
Quick conversion
MW = 210.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O4S2.
