5-acetylthiophene-3-carbaldehyde

C7H6O2S — CID 6484123

IUPAC5-acetylthiophene-3-carbaldehyde
SMILESCC(=O)c1cc(C=O)cs1
InChIInChI=1S/C7H6O2S/c1-5(9)7-2-6(3-8)4-10-7/h2-4H,1H3
InChIKeyVKJNQKRCLQBBBZ-UHFFFAOYSA-N
MW154.19 g/mol
LogP1.76
Rot. Bonds2

About 5-acetylthiophene-3-carbaldehyde

5-acetylthiophene-3-carbaldehyde (PubChem CID 6484123) has the molecular formula C7H6O2S and a molecular weight of 154.19 g/mol. Its IUPAC name is 5-acetylthiophene-3-carbaldehyde.

Molecular Properties

Compound Name5-acetylthiophene-3-carbaldehyde
PubChem CID6484123
Molecular FormulaC7H6O2S
Molecular Weight154.19 g/mol
Exact Mass154.01
IUPAC Name5-acetylthiophene-3-carbaldehyde
SMILESCC(=O)c1cc(C=O)cs1
InChIInChI=1S/C7H6O2S/c1-5(9)7-2-6(3-8)4-10-7/h2-4H,1H3
InChIKeyVKJNQKRCLQBBBZ-UHFFFAOYSA-N
XLogP1.76
TPSA34.14 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 ≤ 51.76
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 5-acetylthiophene-3-carbaldehyde?
The IUPAC name of 5-acetylthiophene-3-carbaldehyde (CID 6484123) is 5-acetylthiophene-3-carbaldehyde.
What is the SMILES notation for 5-acetylthiophene-3-carbaldehyde?
The canonical SMILES for 5-acetylthiophene-3-carbaldehyde is CC(=O)c1cc(C=O)cs1.
What is the InChIKey of 5-acetylthiophene-3-carbaldehyde?
The InChIKey is VKJNQKRCLQBBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2S/c1-5(9)7-2-6(3-8)4-10-7/h2-4H,1H3.
What are the key properties of 5-acetylthiophene-3-carbaldehyde?
5-acetylthiophene-3-carbaldehyde has a molecular weight of 154.19 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetylthiophene-3-carbaldehyde is sourced from PubChem (CID 6484123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).