3-tert-butyl-5,5-difluoro-1-methylcyclopenta[c]thiophene-4,6-dione;ethane

C14H18F2O2S — CID 145470161

IUPAC3-tert-butyl-5,5-difluoro-1-methylcyclopenta[c]thiophene-4,6-dione;ethane
SMILESCC.Cc1sc(C(C)(C)C)c2c1C(=O)C(F)(F)C2=O
InChIInChI=1S/C12H12F2O2S.C2H6/c1-5-6-7(10(17-5)11(2,3)4)9(16)12(13,14)8(6)15;1-2/h1-4H3;1-2H3
InChIKeyIBSKTAGECYSEFX-UHFFFAOYSA-N
MW288.36 g/mol
LogP4.39
Rot. Bonds

About 3-tert-butyl-5,5-difluoro-1-methylcyclopenta[c]thiophene-4,6-dione;ethane

3-tert-butyl-5,5-difluoro-1-methylcyclopenta[c]thiophene-4,6-dione;ethane (PubChem CID 145470161) has the molecular formula C14H18F2O2S and a molecular weight of 288.36 g/mol. Its IUPAC name is 3-tert-butyl-5,5-difluoro-1-methylcyclopenta[c]thiophene-4,6-dione;ethane.

Molecular Properties

Compound Name3-tert-butyl-5,5-difluoro-1-methylcyclopenta[c]thiophene-4,6-dione;ethane
PubChem CID145470161
Molecular FormulaC14H18F2O2S
Molecular Weight288.36 g/mol
Exact Mass288.10
IUPAC Name3-tert-butyl-5,5-difluoro-1-methylcyclopenta[c]thiophene-4,6-dione;ethane
SMILESCC.Cc1sc(C(C)(C)C)c2c1C(=O)C(F)(F)C2=O
InChIInChI=1S/C12H12F2O2S.C2H6/c1-5-6-7(10(17-5)11(2,3)4)9(16)12(13,14)8(6)15;1-2/h1-4H3;1-2H3
InChIKeyIBSKTAGECYSEFX-UHFFFAOYSA-N
XLogP4.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.36
LogP ≤ 54.39
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 3-tert-butyl-5,5-difluoro-1-methylcyclopenta[c]thiophene-4,6-dione;ethane?
The IUPAC name of 3-tert-butyl-5,5-difluoro-1-methylcyclopenta[c]thiophene-4,6-dione;ethane (CID 145470161) is 3-tert-butyl-5,5-difluoro-1-methylcyclopenta[c]thiophene-4,6-dione;ethane.
What is the SMILES notation for 3-tert-butyl-5,5-difluoro-1-methylcyclopenta[c]thiophene-4,6-dione;ethane?
The canonical SMILES for 3-tert-butyl-5,5-difluoro-1-methylcyclopenta[c]thiophene-4,6-dione;ethane is CC.Cc1sc(C(C)(C)C)c2c1C(=O)C(F)(F)C2=O.
What is the InChIKey of 3-tert-butyl-5,5-difluoro-1-methylcyclopenta[c]thiophene-4,6-dione;ethane?
The InChIKey is IBSKTAGECYSEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O2S.C2H6/c1-5-6-7(10(17-5)11(2,3)4)9(16)12(13,14)8(6)15;1-2/h1-4H3;1-2H3.
What are the key properties of 3-tert-butyl-5,5-difluoro-1-methylcyclopenta[c]thiophene-4,6-dione;ethane?
3-tert-butyl-5,5-difluoro-1-methylcyclopenta[c]thiophene-4,6-dione;ethane has a molecular weight of 288.36 g/mol, XLogP of 4.39, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5,5-difluoro-1-methylcyclopenta[c]thiophene-4,6-dione;ethane is sourced from PubChem (CID 145470161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).