4-benzoylthiophene-2-carbaldehyde

C12H8O2S — CID 11746031

IUPAC4-benzoylthiophene-2-carbaldehyde
SMILESO=Cc1cc(C(=O)c2ccccc2)cs1
InChIInChI=1S/C12H8O2S/c13-7-11-6-10(8-15-11)12(14)9-4-2-1-3-5-9/h1-8H
InChIKeyXKJBIQUEMQOXFP-UHFFFAOYSA-N
MW216.26 g/mol
LogP2.79
Rot. Bonds3

About 4-benzoylthiophene-2-carbaldehyde

4-benzoylthiophene-2-carbaldehyde (PubChem CID 11746031) has the molecular formula C12H8O2S and a molecular weight of 216.26 g/mol. Its IUPAC name is 4-benzoylthiophene-2-carbaldehyde.

Molecular Properties

Compound Name4-benzoylthiophene-2-carbaldehyde
PubChem CID11746031
Molecular FormulaC12H8O2S
Molecular Weight216.26 g/mol
Exact Mass216.02
IUPAC Name4-benzoylthiophene-2-carbaldehyde
SMILESO=Cc1cc(C(=O)c2ccccc2)cs1
InChIInChI=1S/C12H8O2S/c13-7-11-6-10(8-15-11)12(14)9-4-2-1-3-5-9/h1-8H
InChIKeyXKJBIQUEMQOXFP-UHFFFAOYSA-N
XLogP2.79
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 52.79
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-benzoylthiophene-2-carbaldehyde?
The IUPAC name of 4-benzoylthiophene-2-carbaldehyde (CID 11746031) is 4-benzoylthiophene-2-carbaldehyde.
What is the SMILES notation for 4-benzoylthiophene-2-carbaldehyde?
The canonical SMILES for 4-benzoylthiophene-2-carbaldehyde is O=Cc1cc(C(=O)c2ccccc2)cs1.
What is the InChIKey of 4-benzoylthiophene-2-carbaldehyde?
The InChIKey is XKJBIQUEMQOXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O2S/c13-7-11-6-10(8-15-11)12(14)9-4-2-1-3-5-9/h1-8H.
What are the key properties of 4-benzoylthiophene-2-carbaldehyde?
4-benzoylthiophene-2-carbaldehyde has a molecular weight of 216.26 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoylthiophene-2-carbaldehyde is sourced from PubChem (CID 11746031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).