S-[1-[(5-fluoro-2-methylphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate

C14H16FNO2S — CID 168705499

IUPACS-[1-[(5-fluoro-2-methylphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(Cc2cc(F)ccc2C)C1
InChIInChI=1S/C14H16FNO2S/c1-9-3-4-12(15)5-11(9)7-16-8-13(6-14(16)18)19-10(2)17/h3-5,13H,6-8H2,1-2H3
InChIKeyBZUBZXJURHVSDL-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.51
Rot. Bonds3

About S-[1-[(5-fluoro-2-methylphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-[(5-fluoro-2-methylphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168705499) has the molecular formula C14H16FNO2S and a molecular weight of 281.35 g/mol. Its IUPAC name is S-[1-[(5-fluoro-2-methylphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-[(5-fluoro-2-methylphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168705499
Molecular FormulaC14H16FNO2S
Molecular Weight281.35 g/mol
Exact Mass281.09
IUPAC NameS-[1-[(5-fluoro-2-methylphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(Cc2cc(F)ccc2C)C1
InChIInChI=1S/C14H16FNO2S/c1-9-3-4-12(15)5-11(9)7-16-8-13(6-14(16)18)19-10(2)17/h3-5,13H,6-8H2,1-2H3
InChIKeyBZUBZXJURHVSDL-UHFFFAOYSA-N
XLogP2.51
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.51
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-[(3S)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 22093178
S-[1-[(2-bromophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706174
[1-[(5-fluoro-2-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675930
S-[1-(2,5-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706507
S-[1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706148
S-[1-[(3-aminophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706232
S-[1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705314
S-[1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705838
S-[5-oxo-1-(2-sulfanylethyl)pyrrolidin-3-yl] ethanethioate
CID 168706028
S-[1-(3-hydroxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705579
1-[(2,5-dimethylphenyl)methyl]-4-hydroxypyrrolidin-2-one
CID 168702646
S-[(3R)-1-[[4-(4-bromophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 22093174

Frequently Asked Questions

What is the IUPAC name of S-[1-[(5-fluoro-2-methylphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-[(5-fluoro-2-methylphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate (CID 168705499) is S-[1-[(5-fluoro-2-methylphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-[(5-fluoro-2-methylphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-[(5-fluoro-2-methylphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(Cc2cc(F)ccc2C)C1.
What is the InChIKey of S-[1-[(5-fluoro-2-methylphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is BZUBZXJURHVSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2S/c1-9-3-4-12(15)5-11(9)7-16-8-13(6-14(16)18)19-10(2)17/h3-5,13H,6-8H2,1-2H3.
What are the key properties of S-[1-[(5-fluoro-2-methylphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-[(5-fluoro-2-methylphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 281.35 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[(5-fluoro-2-methylphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168705499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).