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Ethane-1,2-Dithiol
CAS: 540-63-6 | C2H6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
540-63-6
Molecular Formula:
C2H6S2
Molecular Weight:
94.204 g/mol
Names and Synonyms:
Ethane-1,2-Dithiol
Common Name
Ethan-1,2-dithiol
Synonym
1,2-Dithioethane
Synonym
EDT
Synonym
1,2-Dithiolethane
Synonym
NSC 60481
Synonym
2-Mercaptoethanethiol
Synonym
1,2-Ethylenedithiol
Synonym
Ethylene dithioglycol
Synonym
Ethylenedithiol
Synonym
1,2-Dimercaptoethane
Synonym
Dithioglycol
Synonym
a-Ethylene dimercaptan
Synonym
Ethylene glycol, dithio-
Synonym
s-Ethylene dimercaptan
Synonym
Ethylene dimercaptan
Synonym
Dithioethylene glycol
Synonym
1,2-Ethanedithiol
Synonym
Identifiers:
SMILES:
SCCS
InChI:
InChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
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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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 94.204 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 93.991092192 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 4 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.8459999999999999 | RDKit |
| molecular_mass | 94.20 g/mol | Legacy Database |
| density | 1.12 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Ethane-1,2-dithiol None | Legacy Database |
| cas-boiling-point | 146 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | SCCS None | Legacy Database |
| cas-density | 1.123 g/cm3 @ Temp: 23.5 °C None | Legacy Database |
| cas-inchi | InChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2 None | Legacy Database |
| cas-inchi-key | InChIKey=VYMPLPIFKRHAAC-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -41.2 °C None | Legacy Database |
| cas-name | 1,2-Ethanedithiol None | Legacy Database |
| wikipedia-name | Ethane-1,2-dithiol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.705999999999996 | RDKit |