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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
Names and Synonyms:
2,2′-(Ethylenedioxy)Diethanethiol
Ethanethiol, 2,2′-[1,2-ethanediylbis(oxy)]bis-
Ethanethiol, 2,2′-(ethylenedioxy)di-
2,2′-[1,2-Ethanediylbis(oxy)]bis[ethanethiol]
1,2-Bis(2-mercaptoethoxy)ethane
Triethylene glycol dimercaptan
2,2′-(Ethylenedioxy)diethanethiol
1,2-Bis(2′-mercaptoethoxy)ethane
3,6-Dioxaoctane-1,8-dithiol
Triethylene glycol dithiol
1,8-Dimercapto-3,6-dioxaoctane
DMDO
Ethylene glycol di-2-mercaptoethyl ether
NSC 94782
3,6-Dioxa-1,8-dithiooctane
3,6-Dioxy-1,8-Octanedithiol
Ethylene glycol bis(2-mercaptoethyl) ether
2-[2-(2-Sulfanylethoxy)ethoxy]ethanethiol
3,6-Dioxa-1,8-octandithiol
Identifiers:
SMILES:
SCCOCCOCCS
InChI:
InChI=1S/C6H14O2S2/c9-5-3-7-1-2-8-4-6-10/h9-10H,1-6H2
Key Properties
Boiling Point
125-131 °C @ Press: 5 Torr
CAS Common Chemistry
Density
1.50 g/cm³
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 | 182.31 g/mol | CAS Common Chemistry |
| 182.043521688 g/mol | RDKit | |
| Density | 1.50 g/cm³ | CAS Common Chemistry |
| 1.5030 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 125-131 °C @ Press: 5 Torr | 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 | RDKit |
