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3,4-Ethylenedioxythiophene

CAT: 0024-sc-475384ASize: 25 gDry Ice: NoHazardous: No
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CAT#:0024-sc-475384ASize:25 g
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CAS Number
126213-50-1

Chemical Information

3,4-Ethylenedioxythiophene

structure in first source

CAS Number126213-50-1
PubChem CID4421864
IUPAC Name2,3-dihydrothieno[3,4-b][1,4]dioxine
Molecular FormulaC6H6O2S
Molecular Weight142.18
XLogP1.3
Topological Polar Surface Area46.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count9
Formal Charge0
Complexity95
SMILES
C1COC2=CSC=C2O1
InChI
InChI=1S/C6H6O2S/c1-2-8-6-4-9-3-5(6)7-1/h3-4H,1-2H2
InChIKey
GKWLILHTTGWKLQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,4-Ethylenedioxythiophene
CAS: 126213-50-1
CID: 4421864
Formula: C6H6O2S
MW: 142.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight142.18
XLogP31.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass142.00885060
Monoisotopic Mass142.00885060
Topological Polar Surface Area46.7 Ų
Heavy Atom Count9
Formal Charge0
Complexity95.2
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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