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

C13H14FNO3S — CID 168668104

IUPACS-[[1-(5-fluoro-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2cc(F)ccc2O)C1
InChIInChI=1S/C13H14FNO3S/c1-8(16)19-7-9-4-13(18)15(6-9)11-5-10(14)2-3-12(11)17/h2-3,5,9,17H,4,6-7H2,1H3
InChIKeyLAYQWVNBIGTHQO-UHFFFAOYSA-N
MW283.32 g/mol
LogP2.16
Rot. Bonds3

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

S-[[1-(5-fluoro-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168668104) has the molecular formula C13H14FNO3S and a molecular weight of 283.32 g/mol. Its IUPAC name is S-[[1-(5-fluoro-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-(5-fluoro-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168668104
Molecular FormulaC13H14FNO3S
Molecular Weight283.32 g/mol
Exact Mass283.07
IUPAC NameS-[[1-(5-fluoro-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2cc(F)ccc2O)C1
InChIInChI=1S/C13H14FNO3S/c1-8(16)19-7-9-4-13(18)15(6-9)11-5-10(14)2-3-12(11)17/h2-3,5,9,17H,4,6-7H2,1H3
InChIKeyLAYQWVNBIGTHQO-UHFFFAOYSA-N
XLogP2.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[[1-(5-tert-butyl-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666276
methyl 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate
CID 168666680
S-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668249
4-(aminomethyl)-1-(5-fluoro-2-hydroxyphenyl)pyrrolidin-2-one
CID 168660608
S-[[1-(4-fluoro-2-propoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666449
S-[[1-(2-bromo-4,5-difluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668062
S-[[1-(2-fluoro-3-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667362
S-[[1-(2,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668360
S-[[1-(2-fluoro-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668884
S-[[5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168667957
S-[[1-(4-bromo-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667058
S-[[1-(3-acetyl-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666405

Frequently Asked Questions

What is the IUPAC name of S-[[1-(5-fluoro-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-(5-fluoro-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168668104) is S-[[1-(5-fluoro-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-(5-fluoro-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-(5-fluoro-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(c2cc(F)ccc2O)C1.
What is the InChIKey of S-[[1-(5-fluoro-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is LAYQWVNBIGTHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3S/c1-8(16)19-7-9-4-13(18)15(6-9)11-5-10(14)2-3-12(11)17/h2-3,5,9,17H,4,6-7H2,1H3.
What are the key properties of S-[[1-(5-fluoro-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-(5-fluoro-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 283.32 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-(5-fluoro-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168668104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).