S-[2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl] ethanethioate

C13H10F3NO3S — CID 2732532

IUPACS-[2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C13H10F3NO3S/c1-7(18)21-10-6-11(19)17(12(10)20)9-4-2-8(3-5-9)13(14,15)16/h2-5,10H,6H2,1H3
InChIKeyDHQLMIMAFIJCGZ-UHFFFAOYSA-N
MW317.29 g/mol
LogP2.62
Rot. Bonds2

About S-[2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl] ethanethioate

S-[2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl] ethanethioate (PubChem CID 2732532) has the molecular formula C13H10F3NO3S and a molecular weight of 317.29 g/mol. Its IUPAC name is S-[2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl] ethanethioate
PubChem CID2732532
Molecular FormulaC13H10F3NO3S
Molecular Weight317.29 g/mol
Exact Mass317.03
IUPAC NameS-[2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C13H10F3NO3S/c1-7(18)21-10-6-11(19)17(12(10)20)9-4-2-8(3-5-9)13(14,15)16/h2-5,10H,6H2,1H3
InChIKeyDHQLMIMAFIJCGZ-UHFFFAOYSA-N
XLogP2.62
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl] ethanethioate (CID 2732532) is S-[2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2ccc(C(F)(F)F)cc2)C1=O.
What is the InChIKey of S-[2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl] ethanethioate?
The InChIKey is DHQLMIMAFIJCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO3S/c1-7(18)21-10-6-11(19)17(12(10)20)9-4-2-8(3-5-9)13(14,15)16/h2-5,10H,6H2,1H3.
What are the key properties of S-[2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl] ethanethioate?
S-[2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl] ethanethioate has a molecular weight of 317.29 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 2732532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).