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Molecule
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
Identifiers
CAS Registry Number
126213-50-1
SMILES
c1scc2c1OCCO2
InChI Key
GKWLILHTTGWKLQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O2S/c1-2-8-6-4-9-3-5(6)7-1/h3-4H,1-2H2
Names and Synonyms
- 3,4-Ethylenedioxythiophene Systematic Name
- Thieno[3,4-b]-1,4-dioxin, 2,3-dihydro- Synonym
- 2,3-Dihydrothieno[3,4-b]-1,4-dioxin Synonym
- 3,4-Ethylenedioxythiophene Synonym
- 3,4-Ethyleneoxythiophene Synonym
- EDOT Synonym
- 3,4-Ethylenedioxythiopene Synonym
- K 192 Synonym
- 2,3-Dihydrothieno[3,4-b][1,4]dioxine Synonym
- 2H,3H-Thieno[3,4-b][1,4]dioxine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.18 g/mol | CAS Common Chemistry |
| 142.179 g/mol | RDKit | |
| 144.065 g/mol | chempirical lib | |
| 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 |
| 1.5193 | RDKit | |
| Molar Refractivity | 35.309000000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 142.008850432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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| Shift (ppm) | DEPT | Assignment |
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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 = 142.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6O2S.
