3-ethenylperoxythiophene

C6H6O2S — CID 87795189

IUPAC3-ethenylperoxythiophene
SMILESC=COOc1ccsc1
InChIInChI=1S/C6H6O2S/c1-2-7-8-6-3-4-9-5-6/h2-5H,1H2
InChIKeyPDMBIFRZFHOYNQ-UHFFFAOYSA-N
MW142.18 g/mol
LogP2.20
Rot. Bonds3

About 3-ethenylperoxythiophene

3-ethenylperoxythiophene (PubChem CID 87795189) has the molecular formula C6H6O2S and a molecular weight of 142.18 g/mol. Its IUPAC name is 3-ethenylperoxythiophene.

Molecular Properties

Compound Name3-ethenylperoxythiophene
PubChem CID87795189
Molecular FormulaC6H6O2S
Molecular Weight142.18 g/mol
Exact Mass142.01
IUPAC Name3-ethenylperoxythiophene
SMILESC=COOc1ccsc1
InChIInChI=1S/C6H6O2S/c1-2-7-8-6-3-4-9-5-6/h2-5H,1H2
InChIKeyPDMBIFRZFHOYNQ-UHFFFAOYSA-N
XLogP2.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.18
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethenylperoxythiophene?
The IUPAC name of 3-ethenylperoxythiophene (CID 87795189) is 3-ethenylperoxythiophene.
What is the SMILES notation for 3-ethenylperoxythiophene?
The canonical SMILES for 3-ethenylperoxythiophene is C=COOc1ccsc1.
What is the InChIKey of 3-ethenylperoxythiophene?
The InChIKey is PDMBIFRZFHOYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2S/c1-2-7-8-6-3-4-9-5-6/h2-5H,1H2.
What are the key properties of 3-ethenylperoxythiophene?
3-ethenylperoxythiophene has a molecular weight of 142.18 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenylperoxythiophene is sourced from PubChem (CID 87795189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).