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Molecule
Dithioerythritol
CAS: 6892-68-8 · C4H10O2S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6892-68-8
- Molecular Formula
- C4H10O2S2
- Molecular Mass
- 154.26 g/mol
Identifiers
CAS Registry Number
6892-68-8
SMILES
O[C@H](CS)[C@@H](O)CS
InChI Key
VHJLVAABSRFDPM-ZXZARUISNA-N
InChI
InChI=1/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4+
Names and Synonyms
- Dithioerythritol Common Name
- 2,3-Butanediol, 1,4-dimercapto-, (2R,3S)-rel- Synonym
- rel-(2R,3S)-1,4-Dimercapto-2,3-butanediol Synonym
- 1,4-Dithioerythritol Synonym
- Dithioerythritol Synonym
- DTE Synonym
- erythro-1,4,-Dimercapto-2,3-butanediol Synonym
- Erythritol, 1,4-dithio- Synonym
- 2,3-Butanediol, 1,4-dimercapto-, (R*,S*)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.26 g/mol | CAS Common Chemistry |
| 154.256 g/mol | RDKit | |
| 154.242 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dithioerythritol | CAS Common Chemistry |
| Canonical SMILES | OC(CS)C(O)CS | CAS Common Chemistry |
| InChI | InChI=1/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4+ | CAS Common Chemistry |
| InChI Key | InChIKey=VHJLVAABSRFDPM-ZXZARUISNA-N | CAS Common Chemistry |
| Melting Point | 83 °C | CAS Common Chemistry |
| Name | Dithioerythritol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | -0.43220000000000003 | RDKit |
| -0.4322 | RDKit | |
| Molar Refractivity | 39.719600000000014 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 154.01222156 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 = 154.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H10O2S2.
