1-(4-propoxyphenyl)-4-sulfanylpyrrolidin-2-one

C13H17NO2S — CID 168708183

IUPAC1-(4-propoxyphenyl)-4-sulfanylpyrrolidin-2-one
SMILESCCCOc1ccc(N2CC(S)CC2=O)cc1
InChIInChI=1S/C13H17NO2S/c1-2-7-16-11-5-3-10(4-6-11)14-9-12(17)8-13(14)15/h3-6,12,17H,2,7-9H2,1H3
InChIKeyDDHAQSZVYFFVNB-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.51
Rot. Bonds4

About 1-(4-propoxyphenyl)-4-sulfanylpyrrolidin-2-one

1-(4-propoxyphenyl)-4-sulfanylpyrrolidin-2-one (PubChem CID 168708183) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 1-(4-propoxyphenyl)-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-propoxyphenyl)-4-sulfanylpyrrolidin-2-one
PubChem CID168708183
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name1-(4-propoxyphenyl)-4-sulfanylpyrrolidin-2-one
SMILESCCCOc1ccc(N2CC(S)CC2=O)cc1
InChIInChI=1S/C13H17NO2S/c1-2-7-16-11-5-3-10(4-6-11)14-9-12(17)8-13(14)15/h3-6,12,17H,2,7-9H2,1H3
InChIKeyDDHAQSZVYFFVNB-UHFFFAOYSA-N
XLogP2.51
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-methoxyethoxy)phenyl]-4-sulfanylpyrrolidin-2-one
CID 168708506
5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-sulfonyl chloride
CID 168711179
(3R)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxamide
CID 99969292
methyl 5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxylate
CID 10446211
S-[[5-oxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168666450
1-[4-(4-methylphenoxy)phenyl]-4-sulfanylpyrrolidin-2-one
CID 168708858
(3S)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carbohydrazide
CID 95165446
(3S)-1-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2174533
1-(4-aminophenyl)-4-sulfanylpyrrolidin-2-one
CID 168709982
(3S)-N-(4-ethoxyphenyl)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxamide
CID 7325492
1-(4-propan-2-ylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168708079
(3R)-N-(4-acetylphenyl)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxamide
CID 7236687

Frequently Asked Questions

What is the IUPAC name of 1-(4-propoxyphenyl)-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-(4-propoxyphenyl)-4-sulfanylpyrrolidin-2-one (CID 168708183) is 1-(4-propoxyphenyl)-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-(4-propoxyphenyl)-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-(4-propoxyphenyl)-4-sulfanylpyrrolidin-2-one is CCCOc1ccc(N2CC(S)CC2=O)cc1.
What is the InChIKey of 1-(4-propoxyphenyl)-4-sulfanylpyrrolidin-2-one?
The InChIKey is DDHAQSZVYFFVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-2-7-16-11-5-3-10(4-6-11)14-9-12(17)8-13(14)15/h3-6,12,17H,2,7-9H2,1H3.
What are the key properties of 1-(4-propoxyphenyl)-4-sulfanylpyrrolidin-2-one?
1-(4-propoxyphenyl)-4-sulfanylpyrrolidin-2-one has a molecular weight of 251.35 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propoxyphenyl)-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168708183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).