1,1-dioxo-4-pentyl-2,5-dihydrothiophene-3-carboxylic acid

C10H16O4S — CID 67149101

IUPAC1,1-dioxo-4-pentyl-2,5-dihydrothiophene-3-carboxylic acid
SMILESCCCCCC1=C(C(=O)O)CS(=O)(=O)C1
InChIInChI=1S/C10H16O4S/c1-2-3-4-5-8-6-15(13,14)7-9(8)10(11)12/h2-7H2,1H3,(H,11,12)
InChIKeyGBPKEFWNKHIGOR-UHFFFAOYSA-N
MW232.30 g/mol
LogP1.38
Rot. Bonds5

About 1,1-dioxo-4-pentyl-2,5-dihydrothiophene-3-carboxylic acid

1,1-dioxo-4-pentyl-2,5-dihydrothiophene-3-carboxylic acid (PubChem CID 67149101) has the molecular formula C10H16O4S and a molecular weight of 232.30 g/mol. Its IUPAC name is 1,1-dioxo-4-pentyl-2,5-dihydrothiophene-3-carboxylic acid.

Molecular Properties

Compound Name1,1-dioxo-4-pentyl-2,5-dihydrothiophene-3-carboxylic acid
PubChem CID67149101
Molecular FormulaC10H16O4S
Molecular Weight232.30 g/mol
Exact Mass232.08
IUPAC Name1,1-dioxo-4-pentyl-2,5-dihydrothiophene-3-carboxylic acid
SMILESCCCCCC1=C(C(=O)O)CS(=O)(=O)C1
InChIInChI=1S/C10H16O4S/c1-2-3-4-5-8-6-15(13,14)7-9(8)10(11)12/h2-7H2,1H3,(H,11,12)
InChIKeyGBPKEFWNKHIGOR-UHFFFAOYSA-N
XLogP1.38
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-4-pentyl-2,5-dihydrothiophene-3-carboxylic acid?
The IUPAC name of 1,1-dioxo-4-pentyl-2,5-dihydrothiophene-3-carboxylic acid (CID 67149101) is 1,1-dioxo-4-pentyl-2,5-dihydrothiophene-3-carboxylic acid.
What is the SMILES notation for 1,1-dioxo-4-pentyl-2,5-dihydrothiophene-3-carboxylic acid?
The canonical SMILES for 1,1-dioxo-4-pentyl-2,5-dihydrothiophene-3-carboxylic acid is CCCCCC1=C(C(=O)O)CS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxo-4-pentyl-2,5-dihydrothiophene-3-carboxylic acid?
The InChIKey is GBPKEFWNKHIGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S/c1-2-3-4-5-8-6-15(13,14)7-9(8)10(11)12/h2-7H2,1H3,(H,11,12).
What are the key properties of 1,1-dioxo-4-pentyl-2,5-dihydrothiophene-3-carboxylic acid?
1,1-dioxo-4-pentyl-2,5-dihydrothiophene-3-carboxylic acid has a molecular weight of 232.30 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-4-pentyl-2,5-dihydrothiophene-3-carboxylic acid is sourced from PubChem (CID 67149101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).