4-(4-oxobut-1-enyl)thiophene-3-carbaldehyde

C9H8O2S — CID 170481303

IUPAC4-(4-oxobut-1-enyl)thiophene-3-carbaldehyde
SMILESO=CCC=Cc1cscc1C=O
InChIInChI=1S/C9H8O2S/c10-4-2-1-3-8-6-12-7-9(8)5-11/h1,3-7H,2H2
InChIKeyWSTMKHKEAYHLRX-UHFFFAOYSA-N
MW180.23 g/mol
LogP2.16
Rot. Bonds4

About 4-(4-oxobut-1-enyl)thiophene-3-carbaldehyde

4-(4-oxobut-1-enyl)thiophene-3-carbaldehyde (PubChem CID 170481303) has the molecular formula C9H8O2S and a molecular weight of 180.23 g/mol. Its IUPAC name is 4-(4-oxobut-1-enyl)thiophene-3-carbaldehyde.

Molecular Properties

Compound Name4-(4-oxobut-1-enyl)thiophene-3-carbaldehyde
PubChem CID170481303
Molecular FormulaC9H8O2S
Molecular Weight180.23 g/mol
Exact Mass180.02
IUPAC Name4-(4-oxobut-1-enyl)thiophene-3-carbaldehyde
SMILESO=CCC=Cc1cscc1C=O
InChIInChI=1S/C9H8O2S/c10-4-2-1-3-8-6-12-7-9(8)5-11/h1,3-7H,2H2
InChIKeyWSTMKHKEAYHLRX-UHFFFAOYSA-N
XLogP2.16
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-oxobut-1-enyl)thiophene-3-carbaldehyde?
The IUPAC name of 4-(4-oxobut-1-enyl)thiophene-3-carbaldehyde (CID 170481303) is 4-(4-oxobut-1-enyl)thiophene-3-carbaldehyde.
What is the SMILES notation for 4-(4-oxobut-1-enyl)thiophene-3-carbaldehyde?
The canonical SMILES for 4-(4-oxobut-1-enyl)thiophene-3-carbaldehyde is O=CCC=Cc1cscc1C=O.
What is the InChIKey of 4-(4-oxobut-1-enyl)thiophene-3-carbaldehyde?
The InChIKey is WSTMKHKEAYHLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2S/c10-4-2-1-3-8-6-12-7-9(8)5-11/h1,3-7H,2H2.
What are the key properties of 4-(4-oxobut-1-enyl)thiophene-3-carbaldehyde?
4-(4-oxobut-1-enyl)thiophene-3-carbaldehyde has a molecular weight of 180.23 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-oxobut-1-enyl)thiophene-3-carbaldehyde is sourced from PubChem (CID 170481303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).