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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 Mass:
142.18 g/mol
Names and Synonyms:
3,4-Ethylenedioxythiophene
Thieno[3,4-b]-1,4-dioxin, 2,3-dihydro-
2,3-Dihydrothieno[3,4-b]-1,4-dioxin
3,4-Ethylenedioxythiophene
3,4-Ethyleneoxythiophene
EDOT
3,4-Ethylenedioxythiopene
K 192
2,3-Dihydrothieno[3,4-b][1,4]dioxine
2H,3H-Thieno[3,4-b][1,4]dioxine
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.18 g/mol | CAS Common Chemistry |
| 142.179 g/mol | RDKit | |
| 142.008850432 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3,4-Ethylenedioxythiophene | CAS Common Chemistry |
| Canonical SMILES | O1C2=CSC=C2OCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6O2S/c1-2-8-6-4-9-3-5(6)7-1/h3-4H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GKWLILHTTGWKLQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,4-Ethylenedioxythiophene | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 1.5192999999999999 | RDKit |
| Molar Refractivity | 35.309000000000005 | RDKit |
