S-[[1-(4-fluoro-2-propoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C16H20FNO3S — CID 168666449

IUPACS-[[1-(4-fluoro-2-propoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCCCOc1cc(F)ccc1N1CC(CSC(C)=O)CC1=O
InChIInChI=1S/C16H20FNO3S/c1-3-6-21-15-8-13(17)4-5-14(15)18-9-12(7-16(18)20)10-22-11(2)19/h4-5,8,12H,3,6-7,9-10H2,1-2H3
InChIKeyVOTBNPZCPRAWSM-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.25
Rot. Bonds6

About S-[[1-(4-fluoro-2-propoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-(4-fluoro-2-propoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168666449) has the molecular formula C16H20FNO3S and a molecular weight of 325.41 g/mol. Its IUPAC name is S-[[1-(4-fluoro-2-propoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-(4-fluoro-2-propoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168666449
Molecular FormulaC16H20FNO3S
Molecular Weight325.41 g/mol
Exact Mass325.11
IUPAC NameS-[[1-(4-fluoro-2-propoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCCCOc1cc(F)ccc1N1CC(CSC(C)=O)CC1=O
InChIInChI=1S/C16H20FNO3S/c1-3-6-21-15-8-13(17)4-5-14(15)18-9-12(7-16(18)20)10-22-11(2)19/h4-5,8,12H,3,6-7,9-10H2,1-2H3
InChIKeyVOTBNPZCPRAWSM-UHFFFAOYSA-N
XLogP3.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate
CID 168666680
S-[[1-(5-fluoro-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668104
S-[[1-[2-(2-methoxyethoxy)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666774
S-[[5-oxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168666450
S-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668249
4-(aminomethyl)-1-(2-ethoxy-4-fluorophenyl)pyrrolidin-2-one
CID 168659342
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-[[1-(2-fluoro-3-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667362
S-[[1-(2-bromo-4,5-difluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668062
1-(2-ethoxy-4-fluorophenyl)-4-hydroxypyrrolidin-2-one
CID 168702045
S-[[1-(4-bromo-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667058

Frequently Asked Questions

What is the IUPAC name of S-[[1-(4-fluoro-2-propoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-(4-fluoro-2-propoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168666449) is S-[[1-(4-fluoro-2-propoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-(4-fluoro-2-propoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-(4-fluoro-2-propoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CCCOc1cc(F)ccc1N1CC(CSC(C)=O)CC1=O.
What is the InChIKey of S-[[1-(4-fluoro-2-propoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is VOTBNPZCPRAWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO3S/c1-3-6-21-15-8-13(17)4-5-14(15)18-9-12(7-16(18)20)10-22-11(2)19/h4-5,8,12H,3,6-7,9-10H2,1-2H3.
What are the key properties of S-[[1-(4-fluoro-2-propoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-(4-fluoro-2-propoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 325.41 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-(4-fluoro-2-propoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168666449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).