3-benzylsulfanyl-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione

C24H16F3NO2S — CID 110562072

IUPAC3-benzylsulfanyl-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESO=C1C(SCc2ccccc2)=C(c2ccccc2)C(=O)N1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H16F3NO2S/c25-24(26,27)18-11-13-19(14-12-18)28-22(29)20(17-9-5-2-6-10-17)21(23(28)30)31-15-16-7-3-1-4-8-16/h1-14H,15H2
InChIKeyDGGREHHLBPFFFE-UHFFFAOYSA-N
MW439.46 g/mol
LogP5.92
Rot. Bonds5

About 3-benzylsulfanyl-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione

3-benzylsulfanyl-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione (PubChem CID 110562072) has the molecular formula C24H16F3NO2S and a molecular weight of 439.46 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
PubChem CID110562072
Molecular FormulaC24H16F3NO2S
Molecular Weight439.46 g/mol
Exact Mass439.09
IUPAC Name3-benzylsulfanyl-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESO=C1C(SCc2ccccc2)=C(c2ccccc2)C(=O)N1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H16F3NO2S/c25-24(26,27)18-11-13-19(14-12-18)28-22(29)20(17-9-5-2-6-10-17)21(23(28)30)31-15-16-7-3-1-4-8-16/h1-14H,15H2
InChIKeyDGGREHHLBPFFFE-UHFFFAOYSA-N
XLogP5.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.46
LogP ≤ 55.92
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 3-benzylsulfanyl-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-benzylsulfanyl-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione (CID 110562072) is 3-benzylsulfanyl-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-benzylsulfanyl-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-benzylsulfanyl-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione is O=C1C(SCc2ccccc2)=C(c2ccccc2)C(=O)N1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-benzylsulfanyl-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The InChIKey is DGGREHHLBPFFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3NO2S/c25-24(26,27)18-11-13-19(14-12-18)28-22(29)20(17-9-5-2-6-10-17)21(23(28)30)31-15-16-7-3-1-4-8-16/h1-14H,15H2.
What are the key properties of 3-benzylsulfanyl-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
3-benzylsulfanyl-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione has a molecular weight of 439.46 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 110562072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).