4-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]oxythiophene-2-carbaldehyde

C11H9FO2S — CID 143027957

IUPAC4-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]oxythiophene-2-carbaldehyde
SMILESC=C/C(F)=C\C(=C)Oc1csc(C=O)c1
InChIInChI=1S/C11H9FO2S/c1-3-9(12)4-8(2)14-10-5-11(6-13)15-7-10/h3-7H,1-2H2/b9-4+
InChIKeyJBEOGOOOUKJYBG-RUDMXATFSA-N
MW224.26 g/mol
LogP3.49
Rot. Bonds5

About 4-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]oxythiophene-2-carbaldehyde

4-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]oxythiophene-2-carbaldehyde (PubChem CID 143027957) has the molecular formula C11H9FO2S and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]oxythiophene-2-carbaldehyde.

Molecular Properties

Compound Name4-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]oxythiophene-2-carbaldehyde
PubChem CID143027957
Molecular FormulaC11H9FO2S
Molecular Weight224.26 g/mol
Exact Mass224.03
IUPAC Name4-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]oxythiophene-2-carbaldehyde
SMILESC=C/C(F)=C\C(=C)Oc1csc(C=O)c1
InChIInChI=1S/C11H9FO2S/c1-3-9(12)4-8(2)14-10-5-11(6-13)15-7-10/h3-7H,1-2H2/b9-4+
InChIKeyJBEOGOOOUKJYBG-RUDMXATFSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]oxythiophene-2-carbaldehyde?
The IUPAC name of 4-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]oxythiophene-2-carbaldehyde (CID 143027957) is 4-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]oxythiophene-2-carbaldehyde.
What is the SMILES notation for 4-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]oxythiophene-2-carbaldehyde?
The canonical SMILES for 4-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]oxythiophene-2-carbaldehyde is C=C/C(F)=C\C(=C)Oc1csc(C=O)c1.
What is the InChIKey of 4-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]oxythiophene-2-carbaldehyde?
The InChIKey is JBEOGOOOUKJYBG-RUDMXATFSA-N. The full InChI is InChI=1S/C11H9FO2S/c1-3-9(12)4-8(2)14-10-5-11(6-13)15-7-10/h3-7H,1-2H2/b9-4+.
What are the key properties of 4-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]oxythiophene-2-carbaldehyde?
4-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]oxythiophene-2-carbaldehyde has a molecular weight of 224.26 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]oxythiophene-2-carbaldehyde is sourced from PubChem (CID 143027957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).