S-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate

C13H11F4NO2S — CID 168707124

IUPACS-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccc(C(F)(F)F)c(F)c2)C1
InChIInChI=1S/C13H11F4NO2S/c1-7(19)21-9-5-12(20)18(6-9)8-2-3-10(11(14)4-8)13(15,16)17/h2-4,9H,5-6H2,1H3
InChIKeyYEVAMFBSNBTQQU-UHFFFAOYSA-N
MW321.30 g/mol
LogP3.23
Rot. Bonds2

About S-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168707124) has the molecular formula C13H11F4NO2S and a molecular weight of 321.30 g/mol. Its IUPAC name is S-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168707124
Molecular FormulaC13H11F4NO2S
Molecular Weight321.30 g/mol
Exact Mass321.04
IUPAC NameS-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccc(C(F)(F)F)c(F)c2)C1
InChIInChI=1S/C13H11F4NO2S/c1-7(19)21-9-5-12(20)18(6-9)8-2-3-10(11(14)4-8)13(15,16)17/h2-4,9H,5-6H2,1H3
InChIKeyYEVAMFBSNBTQQU-UHFFFAOYSA-N
XLogP3.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[1-[4-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705492
S-[1-(4-bromo-3,5-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706717
methyl 5-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-fluorobenzoate
CID 168705090
S-[1-(3,4-dibromophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706542
S-[1-(3-hydroxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705579
S-[1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707092
S-[5-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl] ethanethioate
CID 168707093
S-[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl] ethanethioate
CID 168706673
S-[1-(3-chloro-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706578
S-[1-(2,5-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706507
S-[1-(2-fluoro-4-hydroxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706794
1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715960

Frequently Asked Questions

What is the IUPAC name of S-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate (CID 168707124) is S-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2ccc(C(F)(F)F)c(F)c2)C1.
What is the InChIKey of S-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is YEVAMFBSNBTQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4NO2S/c1-7(19)21-9-5-12(20)18(6-9)8-2-3-10(11(14)4-8)13(15,16)17/h2-4,9H,5-6H2,1H3.
What are the key properties of S-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 321.30 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168707124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).