1-[2-(trifluoromethylsulfanyl)phenyl]pyrrole-2,5-dione

C11H6F3NO2S — CID 681579

IUPAC1-[2-(trifluoromethylsulfanyl)phenyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1ccccc1SC(F)(F)F
InChIInChI=1S/C11H6F3NO2S/c12-11(13,14)18-8-4-2-1-3-7(8)15-9(16)5-6-10(15)17/h1-6H
InChIKeyJKSJTZTVNBQKNK-UHFFFAOYSA-N
MW273.24 g/mol
LogP2.73
Rot. Bonds2

About 1-[2-(trifluoromethylsulfanyl)phenyl]pyrrole-2,5-dione

1-[2-(trifluoromethylsulfanyl)phenyl]pyrrole-2,5-dione (PubChem CID 681579) has the molecular formula C11H6F3NO2S and a molecular weight of 273.24 g/mol. Its IUPAC name is 1-[2-(trifluoromethylsulfanyl)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-(trifluoromethylsulfanyl)phenyl]pyrrole-2,5-dione
PubChem CID681579
Molecular FormulaC11H6F3NO2S
Molecular Weight273.24 g/mol
Exact Mass273.01
IUPAC Name1-[2-(trifluoromethylsulfanyl)phenyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1ccccc1SC(F)(F)F
InChIInChI=1S/C11H6F3NO2S/c12-11(13,14)18-8-4-2-1-3-7(8)15-9(16)5-6-10(15)17/h1-6H
InChIKeyJKSJTZTVNBQKNK-UHFFFAOYSA-N
XLogP2.73
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethylsulfanyl)phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-[2-(trifluoromethylsulfanyl)phenyl]pyrrole-2,5-dione (CID 681579) is 1-[2-(trifluoromethylsulfanyl)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[2-(trifluoromethylsulfanyl)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[2-(trifluoromethylsulfanyl)phenyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1c1ccccc1SC(F)(F)F.
What is the InChIKey of 1-[2-(trifluoromethylsulfanyl)phenyl]pyrrole-2,5-dione?
The InChIKey is JKSJTZTVNBQKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3NO2S/c12-11(13,14)18-8-4-2-1-3-7(8)15-9(16)5-6-10(15)17/h1-6H.
What are the key properties of 1-[2-(trifluoromethylsulfanyl)phenyl]pyrrole-2,5-dione?
1-[2-(trifluoromethylsulfanyl)phenyl]pyrrole-2,5-dione has a molecular weight of 273.24 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethylsulfanyl)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 681579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).