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

C17H17NO2S — CID 168708858

IUPAC1-[4-(4-methylphenoxy)phenyl]-4-sulfanylpyrrolidin-2-one
SMILESCc1ccc(Oc2ccc(N3CC(S)CC3=O)cc2)cc1
InChIInChI=1S/C17H17NO2S/c1-12-2-6-14(7-3-12)20-15-8-4-13(5-9-15)18-11-16(21)10-17(18)19/h2-9,16,21H,10-11H2,1H3
InChIKeyWDBDJYUFUGVOHY-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.82
Rot. Bonds3

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

1-[4-(4-methylphenoxy)phenyl]-4-sulfanylpyrrolidin-2-one (PubChem CID 168708858) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 1-[4-(4-methylphenoxy)phenyl]-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-(4-methylphenoxy)phenyl]-4-sulfanylpyrrolidin-2-one
PubChem CID168708858
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Name1-[4-(4-methylphenoxy)phenyl]-4-sulfanylpyrrolidin-2-one
SMILESCc1ccc(Oc2ccc(N3CC(S)CC3=O)cc2)cc1
InChIInChI=1S/C17H17NO2S/c1-12-2-6-14(7-3-12)20-15-8-4-13(5-9-15)18-11-16(21)10-17(18)19/h2-9,16,21H,10-11H2,1H3
InChIKeyWDBDJYUFUGVOHY-UHFFFAOYSA-N
XLogP3.82
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.82
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-(4-methylphenoxy)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670454
1-(4-propoxyphenyl)-4-sulfanylpyrrolidin-2-one
CID 168708183
1-[4-(2-methoxyethoxy)phenyl]-4-sulfanylpyrrolidin-2-one
CID 168708506
1-(4-aminophenyl)-4-sulfanylpyrrolidin-2-one
CID 168709982
1-(4-phenylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168709962
[1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673318
1-(4-propan-2-ylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168708079
N,N-dimethyl-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzamide
CID 168708331
1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(4-phenoxyphenyl)urea
CID 7513892
(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 778085
1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 46779179
4-ethynyl-1-(4-methylphenyl)pyrrolidin-2-one
CID 168501132

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylphenoxy)phenyl]-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-[4-(4-methylphenoxy)phenyl]-4-sulfanylpyrrolidin-2-one (CID 168708858) is 1-[4-(4-methylphenoxy)phenyl]-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-[4-(4-methylphenoxy)phenyl]-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-[4-(4-methylphenoxy)phenyl]-4-sulfanylpyrrolidin-2-one is Cc1ccc(Oc2ccc(N3CC(S)CC3=O)cc2)cc1.
What is the InChIKey of 1-[4-(4-methylphenoxy)phenyl]-4-sulfanylpyrrolidin-2-one?
The InChIKey is WDBDJYUFUGVOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-12-2-6-14(7-3-12)20-15-8-4-13(5-9-15)18-11-16(21)10-17(18)19/h2-9,16,21H,10-11H2,1H3.
What are the key properties of 1-[4-(4-methylphenoxy)phenyl]-4-sulfanylpyrrolidin-2-one?
1-[4-(4-methylphenoxy)phenyl]-4-sulfanylpyrrolidin-2-one has a molecular weight of 299.40 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylphenoxy)phenyl]-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168708858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).