3-prop-1-ynylperoxythiophene

C7H6O2S — CID 87377082

IUPAC3-prop-1-ynylperoxythiophene
SMILESCC#COOc1ccsc1
InChIInChI=1S/C7H6O2S/c1-2-4-8-9-7-3-5-10-6-7/h3,5-6H,1H3
InChIKeySGECZZPSNFGXQM-UHFFFAOYSA-N
MW154.19 g/mol
LogP2.04
Rot. Bonds2

About 3-prop-1-ynylperoxythiophene

3-prop-1-ynylperoxythiophene (PubChem CID 87377082) has the molecular formula C7H6O2S and a molecular weight of 154.19 g/mol. Its IUPAC name is 3-prop-1-ynylperoxythiophene.

Molecular Properties

Compound Name3-prop-1-ynylperoxythiophene
PubChem CID87377082
Molecular FormulaC7H6O2S
Molecular Weight154.19 g/mol
Exact Mass154.01
IUPAC Name3-prop-1-ynylperoxythiophene
SMILESCC#COOc1ccsc1
InChIInChI=1S/C7H6O2S/c1-2-4-8-9-7-3-5-10-6-7/h3,5-6H,1H3
InChIKeySGECZZPSNFGXQM-UHFFFAOYSA-N
XLogP2.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.19
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-prop-1-ynylperoxythiophene?
The IUPAC name of 3-prop-1-ynylperoxythiophene (CID 87377082) is 3-prop-1-ynylperoxythiophene.
What is the SMILES notation for 3-prop-1-ynylperoxythiophene?
The canonical SMILES for 3-prop-1-ynylperoxythiophene is CC#COOc1ccsc1.
What is the InChIKey of 3-prop-1-ynylperoxythiophene?
The InChIKey is SGECZZPSNFGXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2S/c1-2-4-8-9-7-3-5-10-6-7/h3,5-6H,1H3.
What are the key properties of 3-prop-1-ynylperoxythiophene?
3-prop-1-ynylperoxythiophene has a molecular weight of 154.19 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-1-ynylperoxythiophene is sourced from PubChem (CID 87377082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).