S-[[1-[1-(2,4-difluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C15H17F2NO2S — CID 168665911

IUPACS-[[1-[1-(2,4-difluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(C(C)c2ccc(F)cc2F)C1
InChIInChI=1S/C15H17F2NO2S/c1-9(13-4-3-12(16)6-14(13)17)18-7-11(5-15(18)20)8-21-10(2)19/h3-4,6,9,11H,5,7-8H2,1-2H3
InChIKeyUQRKYHLRZHUNHN-UHFFFAOYSA-N
MW313.37 g/mol
LogP3.15
Rot. Bonds4

About S-[[1-[1-(2,4-difluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-[1-(2,4-difluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168665911) has the molecular formula C15H17F2NO2S and a molecular weight of 313.37 g/mol. Its IUPAC name is S-[[1-[1-(2,4-difluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-[1-(2,4-difluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168665911
Molecular FormulaC15H17F2NO2S
Molecular Weight313.37 g/mol
Exact Mass313.09
IUPAC NameS-[[1-[1-(2,4-difluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(C(C)c2ccc(F)cc2F)C1
InChIInChI=1S/C15H17F2NO2S/c1-9(13-4-3-12(16)6-14(13)17)18-7-11(5-15(18)20)8-21-10(2)19/h3-4,6,9,11H,5,7-8H2,1-2H3
InChIKeyUQRKYHLRZHUNHN-UHFFFAOYSA-N
XLogP3.15
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 53.15
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

4-(chloromethyl)-1-[1-(2,4-difluorophenyl)ethyl]pyrrolidin-2-one
CID 168506566
S-[[1-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168665917
S-[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168665932
S-[[1-[(1S)-1-naphthalen-1-ylethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666024
S-[[1-[1-(4-ethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168665992
S-[[1-[(2R)-4-hydroxybutan-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666028
S-[[1-[cyclopentyl-(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666056
S-[[1-(5-fluoro-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668104
S-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668249
S-[[5-oxo-1-(4-phenylbutan-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168665881
(2S)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-hydroxyphenyl)propanoic acid
CID 168666168
[1-[1-(2,5-difluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674739

Frequently Asked Questions

What is the IUPAC name of S-[[1-[1-(2,4-difluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-[1-(2,4-difluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168665911) is S-[[1-[1-(2,4-difluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-[1-(2,4-difluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-[1-(2,4-difluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(C(C)c2ccc(F)cc2F)C1.
What is the InChIKey of S-[[1-[1-(2,4-difluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is UQRKYHLRZHUNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO2S/c1-9(13-4-3-12(16)6-14(13)17)18-7-11(5-15(18)20)8-21-10(2)19/h3-4,6,9,11H,5,7-8H2,1-2H3.
What are the key properties of S-[[1-[1-(2,4-difluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-[1-(2,4-difluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 313.37 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-[1-(2,4-difluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168665911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).