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Molecule
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 Mass
- 94.20 g/mol
Identifiers
CAS Registry Number
540-63-6
SMILES
SCCS
InChI Key
VYMPLPIFKRHAAC-UHFFFAOYSA-N
InChI
InChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2
Names and Synonyms
- Ethane-1,2-Dithiol Systematic Name
- 1,2-Ethanedithiol Synonym
- Dithioethylene glycol Synonym
- Ethylene dimercaptan Synonym
- s-Ethylene dimercaptan Synonym
- Ethylene glycol, dithio- Synonym
- a-Ethylene dimercaptan Synonym
- Dithioglycol Synonym
- 1,2-Dimercaptoethane Synonym
- Ethylenedithiol Synonym
- Ethylene dithioglycol Synonym
- 1,2-Ethylenedithiol Synonym
- 2-Mercaptoethanethiol Synonym
- NSC 60481 Synonym
- 1,2-Dithiolethane Synonym
- EDT Synonym
- 1,2-Dithioethane Synonym
- Ethan-1,2-dithiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 94.20 g/mol | CAS Common Chemistry |
| 94.204 g/mol | RDKit | |
| 94.19 g/mol | chempirical lib | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.123 g/cm3 @ 23.5 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ethane-1,2-dithiol | CAS Common Chemistry |
| Canonical SMILES | SCCS | CAS Common Chemistry |
| InChI | InChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VYMPLPIFKRHAAC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -41.2 °C | CAS Common Chemistry |
| Name | 1,2-Ethanedithiol | CAS Common Chemistry |
| Ethane-1,2-dithiol | CAS Common Chemistry | |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 0.8459999999999999 | RDKit |
| 0.846 | RDKit | |
| Molar Refractivity | 27.705999999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 93.991092192 g/mol | RDKit |
| Boiling Point | 146 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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 = 94.20 g/mol; density = 1.120 g/mL. Edit any field — others recompute live.
