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Dithioerythritol
CAS: 6892-68-8 | C4H10O2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6892-68-8
Molecular Formula:
C4H10O2S2
Molecular Mass:
154.26 g/mol
Names and Synonyms:
Dithioerythritol
2,3-Butanediol, 1,4-dimercapto-, (2R,3S)-rel-
rel-(2R,3S)-1,4-Dimercapto-2,3-butanediol
1,4-Dithioerythritol
Dithioerythritol
DTE
erythro-1,4,-Dimercapto-2,3-butanediol
Erythritol, 1,4-dithio-
2,3-Butanediol, 1,4-dimercapto-, (R*,S*)-
Identifiers:
SMILES:
O[C@H](CS)[C@@H](O)CS
InChI:
InChI=1/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4+
Key Properties
Melting Point
83 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.26 g/mol | CAS Common Chemistry |
| 154.256 g/mol | RDKit | |
| 154.01222156 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 39.719600000000014 | RDKit |
