3-phenylsulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dione

C18H14F3NO2S — CID 91899486

IUPAC3-phenylsulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dione
SMILESO=C1CN(Cc2cccc(C(F)(F)F)c2)C(=O)C1Sc1ccccc1
InChIInChI=1S/C18H14F3NO2S/c19-18(20,21)13-6-4-5-12(9-13)10-22-11-15(23)16(17(22)24)25-14-7-2-1-3-8-14/h1-9,16H,10-11H2
InChIKeyZTKLULRIBKQUJE-UHFFFAOYSA-N
MW365.38 g/mol
LogP3.78
Rot. Bonds4

About 3-phenylsulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dione

3-phenylsulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dione (PubChem CID 91899486) has the molecular formula C18H14F3NO2S and a molecular weight of 365.38 g/mol. Its IUPAC name is 3-phenylsulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dione.

Molecular Properties

Compound Name3-phenylsulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dione
PubChem CID91899486
Molecular FormulaC18H14F3NO2S
Molecular Weight365.38 g/mol
Exact Mass365.07
IUPAC Name3-phenylsulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dione
SMILESO=C1CN(Cc2cccc(C(F)(F)F)c2)C(=O)C1Sc1ccccc1
InChIInChI=1S/C18H14F3NO2S/c19-18(20,21)13-6-4-5-12(9-13)10-22-11-15(23)16(17(22)24)25-14-7-2-1-3-8-14/h1-9,16H,10-11H2
InChIKeyZTKLULRIBKQUJE-UHFFFAOYSA-N
XLogP3.78
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-phenylsulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dione with MolForge

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

Launch Full Analysis

Related Compounds

N-Substituted tetramic acid, 92
CID 91899488
N-Substituted tetramic acid, 93
CID 91899489
N-Substituted tetramic acid, 94
CID 91899490
N-Substituted tetramic acid, 99
CID 91899495
N-Substituted tetramic acid, 97
CID 91899493
N-Substituted tetramic acid, 98
CID 91899494
1-[1-(2,3,4,5,6-Pentafluorophenyl)ethyl]-5-phenylsulfanylpyrrolidin-2-one
CID 10691607
1-[(4-Methylphenyl)methyl]-4-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidin-2-one
CID 58348208
1-[(2-Benzylsulfanylphenyl)methyl]pyrrolidine-2,5-dione
CID 10957908
1-Benzyl-5-phenylsulfanylpyrrolidin-2-one
CID 13977393
1-Benzyl-3-phenylsulfanylpyrrolidine-2,5-dione
CID 86231924
1-[Phenyl(phenylsulfanyl)methyl]pyrrolidin-2-one
CID 123241673

Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dione?
The IUPAC name of 3-phenylsulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dione (CID 91899486) is 3-phenylsulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dione.
What is the SMILES notation for 3-phenylsulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dione?
The canonical SMILES for 3-phenylsulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dione is O=C1CN(Cc2cccc(C(F)(F)F)c2)C(=O)C1Sc1ccccc1.
What is the InChIKey of 3-phenylsulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dione?
The InChIKey is ZTKLULRIBKQUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO2S/c19-18(20,21)13-6-4-5-12(9-13)10-22-11-15(23)16(17(22)24)25-14-7-2-1-3-8-14/h1-9,16H,10-11H2.
What are the key properties of 3-phenylsulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dione?
3-phenylsulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dione has a molecular weight of 365.38 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dione is sourced from PubChem (CID 91899486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).