S-[[1-[2-(2-methoxyethoxy)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C16H21NO4S — CID 168666774

IUPACS-[[1-[2-(2-methoxyethoxy)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCOCCOc1ccccc1N1CC(CSC(C)=O)CC1=O
InChIInChI=1S/C16H21NO4S/c1-12(18)22-11-13-9-16(19)17(10-13)14-5-3-4-6-15(14)21-8-7-20-2/h3-6,13H,7-11H2,1-2H3
InChIKeyAFZHBEVZBGMCIP-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.34
Rot. Bonds7

About S-[[1-[2-(2-methoxyethoxy)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-[2-(2-methoxyethoxy)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168666774) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is S-[[1-[2-(2-methoxyethoxy)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-[2-(2-methoxyethoxy)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168666774
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC NameS-[[1-[2-(2-methoxyethoxy)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCOCCOc1ccccc1N1CC(CSC(C)=O)CC1=O
InChIInChI=1S/C16H21NO4S/c1-12(18)22-11-13-9-16(19)17(10-13)14-5-3-4-6-15(14)21-8-7-20-2/h3-6,13H,7-11H2,1-2H3
InChIKeyAFZHBEVZBGMCIP-UHFFFAOYSA-N
XLogP2.34
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[[1-(4-fluoro-2-propoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666449
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-(3-acetyl-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666405
S-[[5-oxo-1-[2-(pyrrolidine-1-carbonyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate
CID 168668419
methyl 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate
CID 168666680
S-[[5-oxo-1-(1,3,5-triazin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168669065
S-[[1-(8-chloronaphthalen-1-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668617
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-[[1-(2,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668360
S-[[5-oxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168666450

Frequently Asked Questions

What is the IUPAC name of S-[[1-[2-(2-methoxyethoxy)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-[2-(2-methoxyethoxy)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168666774) is S-[[1-[2-(2-methoxyethoxy)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-[2-(2-methoxyethoxy)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-[2-(2-methoxyethoxy)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is COCCOc1ccccc1N1CC(CSC(C)=O)CC1=O.
What is the InChIKey of S-[[1-[2-(2-methoxyethoxy)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is AFZHBEVZBGMCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-12(18)22-11-13-9-16(19)17(10-13)14-5-3-4-6-15(14)21-8-7-20-2/h3-6,13H,7-11H2,1-2H3.
What are the key properties of S-[[1-[2-(2-methoxyethoxy)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-[2-(2-methoxyethoxy)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 323.41 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-[2-(2-methoxyethoxy)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168666774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).