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

C8H6O4S — CID 2771674

IUPAC2,4-dioxo-4-thiophen-2-ylbutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1cccs1
InChIInChI=1S/C8H6O4S/c9-5(4-6(10)8(11)12)7-2-1-3-13-7/h1-3H,4H2,(H,11,12)
InChIKeyMWRKICQKTVHQBI-UHFFFAOYSA-N
MW198.20 g/mol
LogP0.97
Rot. Bonds4

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

2,4-dioxo-4-thiophen-2-ylbutanoic acid (PubChem CID 2771674) has the molecular formula C8H6O4S and a molecular weight of 198.20 g/mol. Its IUPAC name is 2,4-dioxo-4-thiophen-2-ylbutanoic acid.

Molecular Properties

Compound Name2,4-dioxo-4-thiophen-2-ylbutanoic acid
PubChem CID2771674
Molecular FormulaC8H6O4S
Molecular Weight198.20 g/mol
Exact Mass198.00
IUPAC Name2,4-dioxo-4-thiophen-2-ylbutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1cccs1
InChIInChI=1S/C8H6O4S/c9-5(4-6(10)8(11)12)7-2-1-3-13-7/h1-3H,4H2,(H,11,12)
InChIKeyMWRKICQKTVHQBI-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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Related Compounds

amino 3-oxo-3-thiophen-2-ylpropanoate
CID 68635142
1-thiophen-2-ylpropan-1-one
CID 26179
sodium thiophene-2-carboxylate
CID 23672340
(Z)-4-methylidene-7-sulfanyl-1-thiophen-2-ylhept-6-ene-1,3-dione
CID 89352857
N,N-diethyl-3-oxo-3-thiophen-2-ylpropanamide
CID 22925217
1-(2-sulfanylphenyl)-3-thiophen-2-ylpropane-1,3-dione
CID 154715547
calcium;bis(thiophene-2-carboxylate);tris(thiophene-2-carboxylic acid)
CID 158464117
3-anilino-1-thiophen-2-ylpropan-1-one
CID 2824394
europium;1-(4-fluorophenyl)-3-thiophen-2-ylpropane-1,3-dione
CID 157335642
thiophene-2-carboxylic acid;dihydrochloride
CID 142681507
CID 11204853
CID 11204853
1-thiophen-2-ylpentane-1,4-dione
CID 2741853

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-4-thiophen-2-ylbutanoic acid?
The IUPAC name of 2,4-dioxo-4-thiophen-2-ylbutanoic acid (CID 2771674) is 2,4-dioxo-4-thiophen-2-ylbutanoic acid.
What is the SMILES notation for 2,4-dioxo-4-thiophen-2-ylbutanoic acid?
The canonical SMILES for 2,4-dioxo-4-thiophen-2-ylbutanoic acid is O=C(O)C(=O)CC(=O)c1cccs1.
What is the InChIKey of 2,4-dioxo-4-thiophen-2-ylbutanoic acid?
The InChIKey is MWRKICQKTVHQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4S/c9-5(4-6(10)8(11)12)7-2-1-3-13-7/h1-3H,4H2,(H,11,12).
What are the key properties of 2,4-dioxo-4-thiophen-2-ylbutanoic acid?
2,4-dioxo-4-thiophen-2-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-2-ylbutanoic acid is sourced from PubChem (CID 2771674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).