2,4-dioxo-4-thiophen-3-ylbutanoic acid

C8H6O4S — CID 510844

IUPAC2,4-dioxo-4-thiophen-3-ylbutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1ccsc1
InChIInChI=1S/C8H6O4S/c9-6(3-7(10)8(11)12)5-1-2-13-4-5/h1-2,4H,3H2,(H,11,12)
InChIKeyXGDKWSCYRNCHSE-UHFFFAOYSA-N
MW198.20 g/mol
LogP0.97
Rot. Bonds4

About 2,4-dioxo-4-thiophen-3-ylbutanoic acid

2,4-dioxo-4-thiophen-3-ylbutanoic acid (PubChem CID 510844) has the molecular formula C8H6O4S and a molecular weight of 198.20 g/mol. Its IUPAC name is 2,4-dioxo-4-thiophen-3-ylbutanoic acid.

Molecular Properties

Compound Name2,4-dioxo-4-thiophen-3-ylbutanoic acid
PubChem CID510844
Molecular FormulaC8H6O4S
Molecular Weight198.20 g/mol
Exact Mass198.00
IUPAC Name2,4-dioxo-4-thiophen-3-ylbutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1ccsc1
InChIInChI=1S/C8H6O4S/c9-6(3-7(10)8(11)12)5-1-2-13-4-5/h1-2,4H,3H2,(H,11,12)
InChIKeyXGDKWSCYRNCHSE-UHFFFAOYSA-N
XLogP0.97
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.20
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-4-thiophen-3-ylbutanoic acid?
The IUPAC name of 2,4-dioxo-4-thiophen-3-ylbutanoic acid (CID 510844) is 2,4-dioxo-4-thiophen-3-ylbutanoic acid.
What is the SMILES notation for 2,4-dioxo-4-thiophen-3-ylbutanoic acid?
The canonical SMILES for 2,4-dioxo-4-thiophen-3-ylbutanoic acid is O=C(O)C(=O)CC(=O)c1ccsc1.
What is the InChIKey of 2,4-dioxo-4-thiophen-3-ylbutanoic acid?
The InChIKey is XGDKWSCYRNCHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4S/c9-6(3-7(10)8(11)12)5-1-2-13-4-5/h1-2,4H,3H2,(H,11,12).
What are the key properties of 2,4-dioxo-4-thiophen-3-ylbutanoic acid?
2,4-dioxo-4-thiophen-3-ylbutanoic acid has a molecular weight of 198.20 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-4-thiophen-3-ylbutanoic acid is sourced from PubChem (CID 510844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).