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Molecule
2,2′-(Ethylenedioxy)Diethanethiol
CAS: 14970-87-7 · C6H14O2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14970-87-7
- Molecular Formula
- C6H14O2S2
- Molecular Mass
- 182.31 g/mol
Identifiers
CAS Registry Number
14970-87-7
SMILES
SCCOCCOCCS
InChI Key
HCZMHWVFVZAHCR-UHFFFAOYSA-N
InChI
InChI=1S/C6H14O2S2/c9-5-3-7-1-2-8-4-6-10/h9-10H,1-6H2
Names and Synonyms
- 2,2′-(Ethylenedioxy)Diethanethiol Systematic Name
- Ethanethiol, 2,2′-(ethylenedioxy)di- Synonym
- Ethanethiol, 2,2′-[1,2-ethanediylbis(oxy)]bis- Synonym
- 2,2′-[1,2-Ethanediylbis(oxy)]bis[ethanethiol] Synonym
- 1,2-Bis(2-mercaptoethoxy)ethane Synonym
- Triethylene glycol dimercaptan Synonym
- 2,2′-(Ethylenedioxy)diethanethiol Synonym
- 1,2-Bis(2′-mercaptoethoxy)ethane Synonym
- 3,6-Dioxaoctane-1,8-dithiol Synonym
- Triethylene glycol dithiol Synonym
- 1,8-Dimercapto-3,6-dioxaoctane Synonym
- DMDO Synonym
- Ethylene glycol di-2-mercaptoethyl ether Synonym
- NSC 94782 Synonym
- 3,6-Dioxa-1,8-dithiooctane Synonym
- 3,6-Dioxy-1,8-Octanedithiol Synonym
- Ethylene glycol bis(2-mercaptoethyl) ether Synonym
- 2-[2-(2-Sulfanylethoxy)ethoxy]ethanethiol Synonym
- 3,6-Dioxa-1,8-octandithiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.31 g/mol | CAS Common Chemistry |
| 182.296 g/mol | chempirical lib | |
| Density | 1.50 g/cm³ | CAS Common Chemistry |
| 1.5030 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | SCCOCCOCCS | CAS Common Chemistry |
| InChI | InChI=1S/C6H14O2S2/c9-5-3-7-1-2-8-4-6-10/h9-10H,1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HCZMHWVFVZAHCR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2′-(Ethylenedioxy)diethanethiol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 0.8792 | RDKit |
| Molar Refractivity | 49.34400000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 182.043521688 g/mol | RDKit |
| Boiling Point | 125-131 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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.
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MW = 182.31 g/mol; density = 1.500 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H14O2S2.
