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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 Weight:
154.256 g/mol
Names and Synonyms:
Dithioerythritol
2,3-Butanediol, 1,4-dimercapto-, (R*,S*)-
Erythritol, 1,4-dithio-
erythro-1,4,-Dimercapto-2,3-butanediol
DTE
Dithioerythritol
1,4-Dithioerythritol
rel-(2R,3S)-1,4-Dimercapto-2,3-butanediol
2,3-Butanediol, 1,4-dimercapto-, (2R,3S)-rel-
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+
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 154.26 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Dithioerythritol | Legacy Database | |
| cas-canonical-smile | OC(CS)C(O)CS | Legacy Database | |
| cas-inchi | InChI=1/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4+ | Legacy Database | |
| cas-inchi-key | InChIKey=VHJLVAABSRFDPM-ZXZARUISNA-N | Legacy Database | |
| cas-melting-point | 83 °C | Legacy Database | |
| cas-name | Dithioerythritol | Legacy Database | |
| wikipedia-name | Dithioerythritol | Legacy Database | |
| LogP | -0.43220000000000003 | RDKit | |
| Molecular | Molecular Weight | 154.256 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.01222156 g/mol | RDKit |
| Heavy | Heavy Atom Count | 8 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 4 count | RDKit | |
| Rotatable | Rotatable Bonds | 3 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 40.46 Ų | RDKit |
| Molar | Molar Refractivity | 39.719600000000014 | RDKit |
