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Molecule
Diethyl Thiodiglycolate
CAS: 925-47-3 · C8H14O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 925-47-3
- Molecular Formula
- C8H14O4S
- Molecular Mass
- 206.26 g/mol
Identifiers
CAS Registry Number
925-47-3
SMILES
CCOC(=O)CSCC(=O)OCC
InChI Key
TVCSSJHLVLMADJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O4S/c1-3-11-7(9)5-13-6-8(10)12-4-2/h3-6H2,1-2H3
Names and Synonyms
- Diethyl Thiodiglycolate Synonym
- Acetic acid, 2,2′-thiobis-, 1,1′-diethyl ester Synonym
- Acetic acid, thiodi-, diethyl ester Synonym
- Acetic acid, 2,2′-thiobis-, diethyl ester Synonym
- Bis(carbethoxymethyl) sulfide Synonym
- Diethyl thiodiacetate Synonym
- Diethyl thiodiglycolate Synonym
- Diethyl 2,2′-thiodiacetate Synonym
- NSC 12576 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.26 g/mol | CAS Common Chemistry |
| 206.26299999999995 g/mol | RDKit | |
| 206.263 g/mol | RDKit | |
| 206.256 g/mol | chempirical lib | |
| Boiling Point | 155-160 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CSCC(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O4S/c1-3-11-7(9)5-13-6-8(10)12-4-2/h3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TVCSSJHLVLMADJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diethyl thiodiglycolate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 0.8458 | RDKit |
| Molar Refractivity | 50.59100000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 206.061279928 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 = 206.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14O4S.
