S-[[5-oxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]methyl] ethanethioate

C16H21NO3S — CID 168666450

IUPACS-[[5-oxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]methyl] ethanethioate
SMILESCCCOc1ccc(N2CC(CSC(C)=O)CC2=O)cc1
InChIInChI=1S/C16H21NO3S/c1-3-8-20-15-6-4-14(5-7-15)17-10-13(9-16(17)19)11-21-12(2)18/h4-7,13H,3,8-11H2,1-2H3
InChIKeyQQLQFVJDIMOIRX-UHFFFAOYSA-N
MW307.42 g/mol
LogP3.11
Rot. Bonds6

About S-[[5-oxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]methyl] ethanethioate

S-[[5-oxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168666450) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is S-[[5-oxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[5-oxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168666450
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC NameS-[[5-oxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]methyl] ethanethioate
SMILESCCCOc1ccc(N2CC(CSC(C)=O)CC2=O)cc1
InChIInChI=1S/C16H21NO3S/c1-3-8-20-15-6-4-14(5-7-15)17-10-13(9-16(17)19)11-21-12(2)18/h4-7,13H,3,8-11H2,1-2H3
InChIKeyQQLQFVJDIMOIRX-UHFFFAOYSA-N
XLogP3.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.11
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

S-[[1-[4-(2-hydroxyethoxy)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668263
S-[[5-oxo-1-(4-prop-2-ynoxyphenyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168666189
S-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667124
S-[[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168668268
S-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668249
methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168666701
1-(4-propoxyphenyl)-4-sulfanylpyrrolidin-2-one
CID 168708183
4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzenesulfonic acid
CID 168668269
propan-2-yl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168666331
S-[[1-(6-bromo-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668273
S-[[1-(4-fluoro-2-propoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666449
(3R)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxamide
CID 99969292

Frequently Asked Questions

What is the IUPAC name of S-[[5-oxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[5-oxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]methyl] ethanethioate (CID 168666450) is S-[[5-oxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[5-oxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[5-oxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]methyl] ethanethioate is CCCOc1ccc(N2CC(CSC(C)=O)CC2=O)cc1.
What is the InChIKey of S-[[5-oxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is QQLQFVJDIMOIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-3-8-20-15-6-4-14(5-7-15)17-10-13(9-16(17)19)11-21-12(2)18/h4-7,13H,3,8-11H2,1-2H3.
What are the key properties of S-[[5-oxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]methyl] ethanethioate?
S-[[5-oxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 307.42 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[5-oxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168666450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).