1-(3-methoxyphenyl)-3-sulfanylpyrrolidin-2-one

C11H13NO2S — CID 58957147

IUPAC1-(3-methoxyphenyl)-3-sulfanylpyrrolidin-2-one
SMILESCOc1cccc(N2CCC(S)C2=O)c1
InChIInChI=1S/C11H13NO2S/c1-14-9-4-2-3-8(7-9)12-6-5-10(15)11(12)13/h2-4,7,10,15H,5-6H2,1H3
InChIKeyAMXXILFNEQBQJT-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.73
Rot. Bonds2

About 1-(3-methoxyphenyl)-3-sulfanylpyrrolidin-2-one

1-(3-methoxyphenyl)-3-sulfanylpyrrolidin-2-one (PubChem CID 58957147) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-sulfanylpyrrolidin-2-one
PubChem CID58957147
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name1-(3-methoxyphenyl)-3-sulfanylpyrrolidin-2-one
SMILESCOc1cccc(N2CCC(S)C2=O)c1
InChIInChI=1S/C11H13NO2S/c1-14-9-4-2-3-8(7-9)12-6-5-10(15)11(12)13/h2-4,7,10,15H,5-6H2,1H3
InChIKeyAMXXILFNEQBQJT-UHFFFAOYSA-N
XLogP1.73
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.73
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-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 66831918
(3S)-3-acetyl-1-(3-methoxyphenyl)piperidin-2-one
CID 125457892
(3S)-N-tert-butyl-1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxamide
CID 92991023
(3S)-N-[(2R)-butan-2-yl]-1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxamide
CID 93330707
(1S,2S,6S,7S)-4-(3-methoxyphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 100810508
1-(3-methoxyphenyl)-4-methylpyrrolidin-2-one
CID 169218000
4-(2,2-dimethylpropanoyl)-1-(3-methoxyphenyl)-3-methylpiperazin-2-one
CID 24715973
1-(3,5-dimethylphenyl)-3-(3-methoxyphenyl)imidazolidin-2-one
CID 20740841
(3R)-4-(2-methoxybenzoyl)-1-(3-methoxyphenyl)-3-methylpiperazin-2-one
CID 93322353
4-(4-chlorobenzoyl)-1-(3-methoxyphenyl)-3-methylpiperazin-2-one
CID 46036252
6-amino-3-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 115003951
(1S,2S,6S,7S)-4-(3-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306234

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-(3-methoxyphenyl)-3-sulfanylpyrrolidin-2-one (CID 58957147) is 1-(3-methoxyphenyl)-3-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-(3-methoxyphenyl)-3-sulfanylpyrrolidin-2-one is COc1cccc(N2CCC(S)C2=O)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-sulfanylpyrrolidin-2-one?
The InChIKey is AMXXILFNEQBQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-14-9-4-2-3-8(7-9)12-6-5-10(15)11(12)13/h2-4,7,10,15H,5-6H2,1H3.
What are the key properties of 1-(3-methoxyphenyl)-3-sulfanylpyrrolidin-2-one?
1-(3-methoxyphenyl)-3-sulfanylpyrrolidin-2-one has a molecular weight of 223.30 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 58957147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).