5,5-difluoro-2,3-dimethylcyclopenta[b]thiophene-4,6-dione

C9H6F2O2S — CID 59601150

IUPAC5,5-difluoro-2,3-dimethylcyclopenta[b]thiophene-4,6-dione
SMILESCc1sc2c(c1C)C(=O)C(F)(F)C2=O
InChIInChI=1S/C9H6F2O2S/c1-3-4(2)14-6-5(3)7(12)9(10,11)8(6)13/h1-2H3
InChIKeyFXWNEAYGBFUGNE-UHFFFAOYSA-N
MW216.21 g/mol
LogP2.38
Rot. Bonds

About 5,5-difluoro-2,3-dimethylcyclopenta[b]thiophene-4,6-dione

5,5-difluoro-2,3-dimethylcyclopenta[b]thiophene-4,6-dione (PubChem CID 59601150) has the molecular formula C9H6F2O2S and a molecular weight of 216.21 g/mol. Its IUPAC name is 5,5-difluoro-2,3-dimethylcyclopenta[b]thiophene-4,6-dione.

Molecular Properties

Compound Name5,5-difluoro-2,3-dimethylcyclopenta[b]thiophene-4,6-dione
PubChem CID59601150
Molecular FormulaC9H6F2O2S
Molecular Weight216.21 g/mol
Exact Mass216.01
IUPAC Name5,5-difluoro-2,3-dimethylcyclopenta[b]thiophene-4,6-dione
SMILESCc1sc2c(c1C)C(=O)C(F)(F)C2=O
InChIInChI=1S/C9H6F2O2S/c1-3-4(2)14-6-5(3)7(12)9(10,11)8(6)13/h1-2H3
InChIKeyFXWNEAYGBFUGNE-UHFFFAOYSA-N
XLogP2.38
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.21
LogP ≤ 52.38
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-difluoro-2,3-dimethylcyclopenta[b]thiophene-4,6-dione?
The IUPAC name of 5,5-difluoro-2,3-dimethylcyclopenta[b]thiophene-4,6-dione (CID 59601150) is 5,5-difluoro-2,3-dimethylcyclopenta[b]thiophene-4,6-dione.
What is the SMILES notation for 5,5-difluoro-2,3-dimethylcyclopenta[b]thiophene-4,6-dione?
The canonical SMILES for 5,5-difluoro-2,3-dimethylcyclopenta[b]thiophene-4,6-dione is Cc1sc2c(c1C)C(=O)C(F)(F)C2=O.
What is the InChIKey of 5,5-difluoro-2,3-dimethylcyclopenta[b]thiophene-4,6-dione?
The InChIKey is FXWNEAYGBFUGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F2O2S/c1-3-4(2)14-6-5(3)7(12)9(10,11)8(6)13/h1-2H3.
What are the key properties of 5,5-difluoro-2,3-dimethylcyclopenta[b]thiophene-4,6-dione?
5,5-difluoro-2,3-dimethylcyclopenta[b]thiophene-4,6-dione has a molecular weight of 216.21 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-2,3-dimethylcyclopenta[b]thiophene-4,6-dione is sourced from PubChem (CID 59601150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).