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3,4-Ethylenedioxythiophene
CAS: 126213-50-1 | C6H6O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
126213-50-1
Molecular Formula:
C6H6O2S
Molecular Weight:
142.179 g/mol
Names and Synonyms:
3,4-Ethylenedioxythiophene
2H,3H-Thieno[3,4-b][1,4]dioxine
2,3-Dihydrothieno[3,4-b][1,4]dioxine
K 192
3,4-Ethylenedioxythiopene
EDOT
3,4-Ethyleneoxythiophene
3,4-Ethylenedioxythiophene
2,3-Dihydrothieno[3,4-b]-1,4-dioxin
Thieno[3,4-b]-1,4-dioxin, 2,3-dihydro-
Identifiers:
SMILES:
c1scc2c1OCCO2
InChI:
InChI=1S/C6H6O2S/c1-2-8-6-4-9-3-5(6)7-1/h3-4H,1-2H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.179 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.008850432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 18.46 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.5192999999999999 | RDKit |
| molecular_mass | 142.18 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/3,4-Ethylenedioxythiophene None | Legacy Database |
| cas-canonical-smile | O1C2=CSC=C2OCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H6O2S/c1-2-8-6-4-9-3-5(6)7-1/h3-4H,1-2H2 None | Legacy Database |
| cas-inchi-key | InChIKey=GKWLILHTTGWKLQ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3,4-Ethylenedioxythiophene None | Legacy Database |
| wikipedia-name | 3,4-Ethylenedioxythiophene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.309000000000005 | RDKit |
