5,5-difluoro-3-hexylcyclopenta[b]thiophene-4,6-dione

C13H14F2O2S — CID 139254637

IUPAC5,5-difluoro-3-hexylcyclopenta[b]thiophene-4,6-dione
SMILESCCCCCCc1csc2c1C(=O)C(F)(F)C2=O
InChIInChI=1S/C13H14F2O2S/c1-2-3-4-5-6-8-7-18-10-9(8)11(16)13(14,15)12(10)17/h7H,2-6H2,1H3
InChIKeyWKSHILSKIUEYRD-UHFFFAOYSA-N
MW272.32 g/mol
LogP3.89
Rot. Bonds5

About 5,5-difluoro-3-hexylcyclopenta[b]thiophene-4,6-dione

5,5-difluoro-3-hexylcyclopenta[b]thiophene-4,6-dione (PubChem CID 139254637) has the molecular formula C13H14F2O2S and a molecular weight of 272.32 g/mol. Its IUPAC name is 5,5-difluoro-3-hexylcyclopenta[b]thiophene-4,6-dione.

Molecular Properties

Compound Name5,5-difluoro-3-hexylcyclopenta[b]thiophene-4,6-dione
PubChem CID139254637
Molecular FormulaC13H14F2O2S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Name5,5-difluoro-3-hexylcyclopenta[b]thiophene-4,6-dione
SMILESCCCCCCc1csc2c1C(=O)C(F)(F)C2=O
InChIInChI=1S/C13H14F2O2S/c1-2-3-4-5-6-8-7-18-10-9(8)11(16)13(14,15)12(10)17/h7H,2-6H2,1H3
InChIKeyWKSHILSKIUEYRD-UHFFFAOYSA-N
XLogP3.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-3-hexylcyclopenta[b]thiophene-4,6-dione?
The IUPAC name of 5,5-difluoro-3-hexylcyclopenta[b]thiophene-4,6-dione (CID 139254637) is 5,5-difluoro-3-hexylcyclopenta[b]thiophene-4,6-dione.
What is the SMILES notation for 5,5-difluoro-3-hexylcyclopenta[b]thiophene-4,6-dione?
The canonical SMILES for 5,5-difluoro-3-hexylcyclopenta[b]thiophene-4,6-dione is CCCCCCc1csc2c1C(=O)C(F)(F)C2=O.
What is the InChIKey of 5,5-difluoro-3-hexylcyclopenta[b]thiophene-4,6-dione?
The InChIKey is WKSHILSKIUEYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O2S/c1-2-3-4-5-6-8-7-18-10-9(8)11(16)13(14,15)12(10)17/h7H,2-6H2,1H3.
What are the key properties of 5,5-difluoro-3-hexylcyclopenta[b]thiophene-4,6-dione?
5,5-difluoro-3-hexylcyclopenta[b]thiophene-4,6-dione has a molecular weight of 272.32 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-3-hexylcyclopenta[b]thiophene-4,6-dione is sourced from PubChem (CID 139254637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).