S-[1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl] ethanethioate

C13H14F3NO3S2 — CID 141072306

IUPACS-[1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C13H14F3NO3S2/c1-9(18)21-10-6-7-17(8-10)22(19,20)12-5-3-2-4-11(12)13(14,15)16/h2-5,10H,6-8H2,1H3
InChIKeyLWJSFUXIDNHNRF-UHFFFAOYSA-N
MW353.39 g/mol
LogP2.75
Rot. Bonds3

About S-[1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl] ethanethioate

S-[1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl] ethanethioate (PubChem CID 141072306) has the molecular formula C13H14F3NO3S2 and a molecular weight of 353.39 g/mol. Its IUPAC name is S-[1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl] ethanethioate
PubChem CID141072306
Molecular FormulaC13H14F3NO3S2
Molecular Weight353.39 g/mol
Exact Mass353.04
IUPAC NameS-[1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C13H14F3NO3S2/c1-9(18)21-10-6-7-17(8-10)22(19,20)12-5-3-2-4-11(12)13(14,15)16/h2-5,10H,6-8H2,1H3
InChIKeyLWJSFUXIDNHNRF-UHFFFAOYSA-N
XLogP2.75
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl] ethanethioate (CID 141072306) is S-[1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl] ethanethioate is CC(=O)SC1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)C1.
What is the InChIKey of S-[1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl] ethanethioate?
The InChIKey is LWJSFUXIDNHNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3S2/c1-9(18)21-10-6-7-17(8-10)22(19,20)12-5-3-2-4-11(12)13(14,15)16/h2-5,10H,6-8H2,1H3.
What are the key properties of S-[1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl] ethanethioate?
S-[1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl] ethanethioate has a molecular weight of 353.39 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 141072306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).