S-[1-(2,5-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate

C12H11F2NO2S — CID 168706507

IUPACS-[1-(2,5-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cc(F)ccc2F)C1
InChIInChI=1S/C12H11F2NO2S/c1-7(16)18-9-5-12(17)15(6-9)11-4-8(13)2-3-10(11)14/h2-4,9H,5-6H2,1H3
InChIKeyIZKAJACXSVZKQW-UHFFFAOYSA-N
MW271.29 g/mol
LogP2.35
Rot. Bonds2

About S-[1-(2,5-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-(2,5-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168706507) has the molecular formula C12H11F2NO2S and a molecular weight of 271.29 g/mol. Its IUPAC name is S-[1-(2,5-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(2,5-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168706507
Molecular FormulaC12H11F2NO2S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC NameS-[1-(2,5-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cc(F)ccc2F)C1
InChIInChI=1S/C12H11F2NO2S/c1-7(16)18-9-5-12(17)15(6-9)11-4-8(13)2-3-10(11)14/h2-4,9H,5-6H2,1H3
InChIKeyIZKAJACXSVZKQW-UHFFFAOYSA-N
XLogP2.35
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 52.35
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-(2-fluoro-4-hydroxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706794
S-[1-(5-bromo-2,4-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706365
S-[1-(4-bromo-2,6-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706382
S-[1-(4-bromo-3,5-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706717
S-[1-(2-fluoro-3-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705286
2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3,5-difluorobenzoic acid
CID 168706322
methyl 5-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-fluorobenzoate
CID 168705090
S-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707124
S-[1-(4-bromo-5-fluoro-2-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705190
S-[1-(2-chloro-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706787
S-[1-(2-hydroxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705521
S-[1-(2-amino-5-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706789

Frequently Asked Questions

What is the IUPAC name of S-[1-(2,5-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(2,5-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168706507) is S-[1-(2,5-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(2,5-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(2,5-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2cc(F)ccc2F)C1.
What is the InChIKey of S-[1-(2,5-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is IZKAJACXSVZKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO2S/c1-7(16)18-9-5-12(17)15(6-9)11-4-8(13)2-3-10(11)14/h2-4,9H,5-6H2,1H3.
What are the key properties of S-[1-(2,5-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(2,5-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 271.29 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(2,5-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168706507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).