5,5-difluoro-1-(2-methylpropoxy)-3-methylsulfinyl-6H-cyclopenta[c]thiophen-4-one

C12H14F2O3S2 — CID 156744627

IUPAC5,5-difluoro-1-(2-methylpropoxy)-3-methylsulfinyl-6H-cyclopenta[c]thiophen-4-one
SMILESCC(C)COc1sc(S(C)=O)c2c1CC(F)(F)C2=O
InChIInChI=1S/C12H14F2O3S2/c1-6(2)5-17-10-7-4-12(13,14)9(15)8(7)11(18-10)19(3)16/h6H,4-5H2,1-3H3
InChIKeyWJBSRBWMISDAJP-UHFFFAOYSA-N
MW308.37 g/mol
LogP2.89
Rot. Bonds4

About 5,5-difluoro-1-(2-methylpropoxy)-3-methylsulfinyl-6H-cyclopenta[c]thiophen-4-one

5,5-difluoro-1-(2-methylpropoxy)-3-methylsulfinyl-6H-cyclopenta[c]thiophen-4-one (PubChem CID 156744627) has the molecular formula C12H14F2O3S2 and a molecular weight of 308.37 g/mol. Its IUPAC name is 5,5-difluoro-1-(2-methylpropoxy)-3-methylsulfinyl-6H-cyclopenta[c]thiophen-4-one.

Molecular Properties

Compound Name5,5-difluoro-1-(2-methylpropoxy)-3-methylsulfinyl-6H-cyclopenta[c]thiophen-4-one
PubChem CID156744627
Molecular FormulaC12H14F2O3S2
Molecular Weight308.37 g/mol
Exact Mass308.04
IUPAC Name5,5-difluoro-1-(2-methylpropoxy)-3-methylsulfinyl-6H-cyclopenta[c]thiophen-4-one
SMILESCC(C)COc1sc(S(C)=O)c2c1CC(F)(F)C2=O
InChIInChI=1S/C12H14F2O3S2/c1-6(2)5-17-10-7-4-12(13,14)9(15)8(7)11(18-10)19(3)16/h6H,4-5H2,1-3H3
InChIKeyWJBSRBWMISDAJP-UHFFFAOYSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5,5-difluoro-1-(2-methylpropoxy)-3-methylsulfinyl-6H-cyclopenta[c]thiophen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-1-(2-methylpropoxy)-3-methylsulfinyl-6H-cyclopenta[c]thiophen-4-one?
The IUPAC name of 5,5-difluoro-1-(2-methylpropoxy)-3-methylsulfinyl-6H-cyclopenta[c]thiophen-4-one (CID 156744627) is 5,5-difluoro-1-(2-methylpropoxy)-3-methylsulfinyl-6H-cyclopenta[c]thiophen-4-one.
What is the SMILES notation for 5,5-difluoro-1-(2-methylpropoxy)-3-methylsulfinyl-6H-cyclopenta[c]thiophen-4-one?
The canonical SMILES for 5,5-difluoro-1-(2-methylpropoxy)-3-methylsulfinyl-6H-cyclopenta[c]thiophen-4-one is CC(C)COc1sc(S(C)=O)c2c1CC(F)(F)C2=O.
What is the InChIKey of 5,5-difluoro-1-(2-methylpropoxy)-3-methylsulfinyl-6H-cyclopenta[c]thiophen-4-one?
The InChIKey is WJBSRBWMISDAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O3S2/c1-6(2)5-17-10-7-4-12(13,14)9(15)8(7)11(18-10)19(3)16/h6H,4-5H2,1-3H3.
What are the key properties of 5,5-difluoro-1-(2-methylpropoxy)-3-methylsulfinyl-6H-cyclopenta[c]thiophen-4-one?
5,5-difluoro-1-(2-methylpropoxy)-3-methylsulfinyl-6H-cyclopenta[c]thiophen-4-one has a molecular weight of 308.37 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-1-(2-methylpropoxy)-3-methylsulfinyl-6H-cyclopenta[c]thiophen-4-one is sourced from PubChem (CID 156744627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).