4-(3-oxobutanoyloxy)thiophene-2-carboxylic acid

C9H8O5S — CID 174366885

IUPAC4-(3-oxobutanoyloxy)thiophene-2-carboxylic acid
SMILESCC(=O)CC(=O)Oc1csc(C(=O)O)c1
InChIInChI=1S/C9H8O5S/c1-5(10)2-8(11)14-6-3-7(9(12)13)15-4-6/h3-4H,2H2,1H3,(H,12,13)
InChIKeyLTVTZUYWXQNWPJ-UHFFFAOYSA-N
MW228.22 g/mol
LogP1.33
Rot. Bonds4

About 4-(3-oxobutanoyloxy)thiophene-2-carboxylic acid

4-(3-oxobutanoyloxy)thiophene-2-carboxylic acid (PubChem CID 174366885) has the molecular formula C9H8O5S and a molecular weight of 228.22 g/mol. Its IUPAC name is 4-(3-oxobutanoyloxy)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-oxobutanoyloxy)thiophene-2-carboxylic acid
PubChem CID174366885
Molecular FormulaC9H8O5S
Molecular Weight228.22 g/mol
Exact Mass228.01
IUPAC Name4-(3-oxobutanoyloxy)thiophene-2-carboxylic acid
SMILESCC(=O)CC(=O)Oc1csc(C(=O)O)c1
InChIInChI=1S/C9H8O5S/c1-5(10)2-8(11)14-6-3-7(9(12)13)15-4-6/h3-4H,2H2,1H3,(H,12,13)
InChIKeyLTVTZUYWXQNWPJ-UHFFFAOYSA-N
XLogP1.33
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-oxobutanoyloxy)thiophene-2-carboxylic acid?
The IUPAC name of 4-(3-oxobutanoyloxy)thiophene-2-carboxylic acid (CID 174366885) is 4-(3-oxobutanoyloxy)thiophene-2-carboxylic acid.
What is the SMILES notation for 4-(3-oxobutanoyloxy)thiophene-2-carboxylic acid?
The canonical SMILES for 4-(3-oxobutanoyloxy)thiophene-2-carboxylic acid is CC(=O)CC(=O)Oc1csc(C(=O)O)c1.
What is the InChIKey of 4-(3-oxobutanoyloxy)thiophene-2-carboxylic acid?
The InChIKey is LTVTZUYWXQNWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O5S/c1-5(10)2-8(11)14-6-3-7(9(12)13)15-4-6/h3-4H,2H2,1H3,(H,12,13).
What are the key properties of 4-(3-oxobutanoyloxy)thiophene-2-carboxylic acid?
4-(3-oxobutanoyloxy)thiophene-2-carboxylic acid has a molecular weight of 228.22 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxobutanoyloxy)thiophene-2-carboxylic acid is sourced from PubChem (CID 174366885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).