3-but-3-enylperoxythiophene

C8H10O2S — CID 87113622

IUPAC3-but-3-enylperoxythiophene
SMILESC=CCCOOc1ccsc1
InChIInChI=1S/C8H10O2S/c1-2-3-5-9-10-8-4-6-11-7-8/h2,4,6-7H,1,3,5H2
InChIKeyKQRNCVSCDLQZMK-UHFFFAOYSA-N
MW170.23 g/mol
LogP2.63
Rot. Bonds5

About 3-but-3-enylperoxythiophene

3-but-3-enylperoxythiophene (PubChem CID 87113622) has the molecular formula C8H10O2S and a molecular weight of 170.23 g/mol. Its IUPAC name is 3-but-3-enylperoxythiophene.

Molecular Properties

Compound Name3-but-3-enylperoxythiophene
PubChem CID87113622
Molecular FormulaC8H10O2S
Molecular Weight170.23 g/mol
Exact Mass170.04
IUPAC Name3-but-3-enylperoxythiophene
SMILESC=CCCOOc1ccsc1
InChIInChI=1S/C8H10O2S/c1-2-3-5-9-10-8-4-6-11-7-8/h2,4,6-7H,1,3,5H2
InChIKeyKQRNCVSCDLQZMK-UHFFFAOYSA-N
XLogP2.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-but-3-enylperoxythiophene?
The IUPAC name of 3-but-3-enylperoxythiophene (CID 87113622) is 3-but-3-enylperoxythiophene.
What is the SMILES notation for 3-but-3-enylperoxythiophene?
The canonical SMILES for 3-but-3-enylperoxythiophene is C=CCCOOc1ccsc1.
What is the InChIKey of 3-but-3-enylperoxythiophene?
The InChIKey is KQRNCVSCDLQZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2S/c1-2-3-5-9-10-8-4-6-11-7-8/h2,4,6-7H,1,3,5H2.
What are the key properties of 3-but-3-enylperoxythiophene?
3-but-3-enylperoxythiophene has a molecular weight of 170.23 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enylperoxythiophene is sourced from PubChem (CID 87113622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).