5,5-difluorocyclopenta[c]thiophene-4,6-dione

C7H2F2O2S — CID 59787521

IUPAC5,5-difluorocyclopenta[c]thiophene-4,6-dione
SMILESO=C1c2cscc2C(=O)C1(F)F
InChIInChI=1S/C7H2F2O2S/c8-7(9)5(10)3-1-12-2-4(3)6(7)11/h1-2H
InChIKeyIKKUWSYSKJNWHR-UHFFFAOYSA-N
MW188.15 g/mol
LogP1.76
Rot. Bonds

About 5,5-difluorocyclopenta[c]thiophene-4,6-dione

5,5-difluorocyclopenta[c]thiophene-4,6-dione (PubChem CID 59787521) has the molecular formula C7H2F2O2S and a molecular weight of 188.15 g/mol. Its IUPAC name is 5,5-difluorocyclopenta[c]thiophene-4,6-dione.

Molecular Properties

Compound Name5,5-difluorocyclopenta[c]thiophene-4,6-dione
PubChem CID59787521
Molecular FormulaC7H2F2O2S
Molecular Weight188.15 g/mol
Exact Mass187.97
IUPAC Name5,5-difluorocyclopenta[c]thiophene-4,6-dione
SMILESO=C1c2cscc2C(=O)C1(F)F
InChIInChI=1S/C7H2F2O2S/c8-7(9)5(10)3-1-12-2-4(3)6(7)11/h1-2H
InChIKeyIKKUWSYSKJNWHR-UHFFFAOYSA-N
XLogP1.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.15
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5,5-difluorocyclopenta[c]thiophene-4,6-dione?
The IUPAC name of 5,5-difluorocyclopenta[c]thiophene-4,6-dione (CID 59787521) is 5,5-difluorocyclopenta[c]thiophene-4,6-dione.
What is the SMILES notation for 5,5-difluorocyclopenta[c]thiophene-4,6-dione?
The canonical SMILES for 5,5-difluorocyclopenta[c]thiophene-4,6-dione is O=C1c2cscc2C(=O)C1(F)F.
What is the InChIKey of 5,5-difluorocyclopenta[c]thiophene-4,6-dione?
The InChIKey is IKKUWSYSKJNWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2F2O2S/c8-7(9)5(10)3-1-12-2-4(3)6(7)11/h1-2H.
What are the key properties of 5,5-difluorocyclopenta[c]thiophene-4,6-dione?
5,5-difluorocyclopenta[c]thiophene-4,6-dione has a molecular weight of 188.15 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluorocyclopenta[c]thiophene-4,6-dione is sourced from PubChem (CID 59787521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).