S-[[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C15H15F4NO2S — CID 168667718

IUPACS-[[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(Cc2c(F)cccc2C(F)(F)F)C1
InChIInChI=1S/C15H15F4NO2S/c1-9(21)23-8-10-5-14(22)20(6-10)7-11-12(15(17,18)19)3-2-4-13(11)16/h2-4,10H,5-8H2,1H3
InChIKeyLTCYTSKXRNOFAD-UHFFFAOYSA-N
MW349.35 g/mol
LogP3.47
Rot. Bonds4

About S-[[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168667718) has the molecular formula C15H15F4NO2S and a molecular weight of 349.35 g/mol. Its IUPAC name is S-[[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168667718
Molecular FormulaC15H15F4NO2S
Molecular Weight349.35 g/mol
Exact Mass349.08
IUPAC NameS-[[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(Cc2c(F)cccc2C(F)(F)F)C1
InChIInChI=1S/C15H15F4NO2S/c1-9(21)23-8-10-5-14(22)20(6-10)7-11-12(15(17,18)19)3-2-4-13(11)16/h2-4,10H,5-8H2,1H3
InChIKeyLTCYTSKXRNOFAD-UHFFFAOYSA-N
XLogP3.47
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-[[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate 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

S-[[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666934
S-[[1-[(2-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666875
S-[[5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]methyl] ethanethioate
CID 168667757
S-[[1-[(3-methyl-2-pyridinyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667374
S-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667330
S-[[1-[(2-aminophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667773
S-[[5-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]methyl] ethanethioate
CID 168667670
S-[[1-[(2,4-dichlorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667765
S-[[1-(furan-3-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667851
S-[[5-oxo-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168667854
1-[(2,6-difluorophenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671051
S-[[1-(2,2-diphenylethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667531

Frequently Asked Questions

What is the IUPAC name of S-[[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168667718) is S-[[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(Cc2c(F)cccc2C(F)(F)F)C1.
What is the InChIKey of S-[[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is LTCYTSKXRNOFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F4NO2S/c1-9(21)23-8-10-5-14(22)20(6-10)7-11-12(15(17,18)19)3-2-4-13(11)16/h2-4,10H,5-8H2,1H3.
What are the key properties of S-[[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 349.35 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168667718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).