1-[4-(2-methoxyethoxy)phenyl]-4-sulfanylpyrrolidin-2-one

C13H17NO3S — CID 168708506

IUPAC1-[4-(2-methoxyethoxy)phenyl]-4-sulfanylpyrrolidin-2-one
SMILESCOCCOc1ccc(N2CC(S)CC2=O)cc1
InChIInChI=1S/C13H17NO3S/c1-16-6-7-17-11-4-2-10(3-5-11)14-9-12(18)8-13(14)15/h2-5,12,18H,6-9H2,1H3
InChIKeyWFARBTXHKVUBHF-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.75
Rot. Bonds5

About 1-[4-(2-methoxyethoxy)phenyl]-4-sulfanylpyrrolidin-2-one

1-[4-(2-methoxyethoxy)phenyl]-4-sulfanylpyrrolidin-2-one (PubChem CID 168708506) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-[4-(2-methoxyethoxy)phenyl]-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-(2-methoxyethoxy)phenyl]-4-sulfanylpyrrolidin-2-one
PubChem CID168708506
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name1-[4-(2-methoxyethoxy)phenyl]-4-sulfanylpyrrolidin-2-one
SMILESCOCCOc1ccc(N2CC(S)CC2=O)cc1
InChIInChI=1S/C13H17NO3S/c1-16-6-7-17-11-4-2-10(3-5-11)14-9-12(18)8-13(14)15/h2-5,12,18H,6-9H2,1H3
InChIKeyWFARBTXHKVUBHF-UHFFFAOYSA-N
XLogP1.75
TPSA38.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-propoxyphenyl)-4-sulfanylpyrrolidin-2-one
CID 168708183
4-(aminomethyl)-1-[4-(2-methoxyethoxy)phenyl]pyrrolidin-2-one
CID 112514915
1-[4-(2-methoxyethoxy)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714015
1-[4-(4-methylphenoxy)phenyl]-4-sulfanylpyrrolidin-2-one
CID 168708858
1-(4-aminophenyl)-4-sulfanylpyrrolidin-2-one
CID 168709982
methyl 5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxylate
CID 10446211
1-(4-propan-2-ylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168708079
(3R)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxamide
CID 99969292
(3S)-1-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2174533
N,N-dimethyl-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzamide
CID 168708331
S-[[1-[4-(2-hydroxyethoxy)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668263
N-[2-(4-methoxyphenoxy)ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108785674

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyethoxy)phenyl]-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-[4-(2-methoxyethoxy)phenyl]-4-sulfanylpyrrolidin-2-one (CID 168708506) is 1-[4-(2-methoxyethoxy)phenyl]-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-[4-(2-methoxyethoxy)phenyl]-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-[4-(2-methoxyethoxy)phenyl]-4-sulfanylpyrrolidin-2-one is COCCOc1ccc(N2CC(S)CC2=O)cc1.
What is the InChIKey of 1-[4-(2-methoxyethoxy)phenyl]-4-sulfanylpyrrolidin-2-one?
The InChIKey is WFARBTXHKVUBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-16-6-7-17-11-4-2-10(3-5-11)14-9-12(18)8-13(14)15/h2-5,12,18H,6-9H2,1H3.
What are the key properties of 1-[4-(2-methoxyethoxy)phenyl]-4-sulfanylpyrrolidin-2-one?
1-[4-(2-methoxyethoxy)phenyl]-4-sulfanylpyrrolidin-2-one has a molecular weight of 267.35 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyethoxy)phenyl]-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168708506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).