1,1-dioxo-2,5-dihydrothiophene-2-carboxylic acid

C5H6O4S — CID 131307063

IUPAC1,1-dioxo-2,5-dihydrothiophene-2-carboxylic acid
SMILESO=C(O)C1C=CCS1(=O)=O
InChIInChI=1S/C5H6O4S/c6-5(7)4-2-1-3-10(4,8)9/h1-2,4H,3H2,(H,6,7)
InChIKeyRMNLXFDNZOMTHR-UHFFFAOYSA-N
MW162.17 g/mol
LogP-0.58
Rot. Bonds1

About 1,1-dioxo-2,5-dihydrothiophene-2-carboxylic acid

1,1-dioxo-2,5-dihydrothiophene-2-carboxylic acid (PubChem CID 131307063) has the molecular formula C5H6O4S and a molecular weight of 162.17 g/mol. Its IUPAC name is 1,1-dioxo-2,5-dihydrothiophene-2-carboxylic acid.

Molecular Properties

Compound Name1,1-dioxo-2,5-dihydrothiophene-2-carboxylic acid
PubChem CID131307063
Molecular FormulaC5H6O4S
Molecular Weight162.17 g/mol
Exact Mass162.00
IUPAC Name1,1-dioxo-2,5-dihydrothiophene-2-carboxylic acid
SMILESO=C(O)C1C=CCS1(=O)=O
InChIInChI=1S/C5H6O4S/c6-5(7)4-2-1-3-10(4,8)9/h1-2,4H,3H2,(H,6,7)
InChIKeyRMNLXFDNZOMTHR-UHFFFAOYSA-N
XLogP-0.58
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.17
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2,5-dihydrothiophene-2-carboxylic acid?
The IUPAC name of 1,1-dioxo-2,5-dihydrothiophene-2-carboxylic acid (CID 131307063) is 1,1-dioxo-2,5-dihydrothiophene-2-carboxylic acid.
What is the SMILES notation for 1,1-dioxo-2,5-dihydrothiophene-2-carboxylic acid?
The canonical SMILES for 1,1-dioxo-2,5-dihydrothiophene-2-carboxylic acid is O=C(O)C1C=CCS1(=O)=O.
What is the InChIKey of 1,1-dioxo-2,5-dihydrothiophene-2-carboxylic acid?
The InChIKey is RMNLXFDNZOMTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O4S/c6-5(7)4-2-1-3-10(4,8)9/h1-2,4H,3H2,(H,6,7).
What are the key properties of 1,1-dioxo-2,5-dihydrothiophene-2-carboxylic acid?
1,1-dioxo-2,5-dihydrothiophene-2-carboxylic acid has a molecular weight of 162.17 g/mol, XLogP of -0.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2,5-dihydrothiophene-2-carboxylic acid is sourced from PubChem (CID 131307063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).