1-[2-(4-methoxyphenyl)ethyl]-4-sulfanylpyrrolidin-2-one

C13H17NO2S — CID 168708660

IUPAC1-[2-(4-methoxyphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
SMILESCOc1ccc(CCN2CC(S)CC2=O)cc1
InChIInChI=1S/C13H17NO2S/c1-16-11-4-2-10(3-5-11)6-7-14-9-12(17)8-13(14)15/h2-5,12,17H,6-9H2,1H3
InChIKeyHYJKGEMGKAROHP-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.77
Rot. Bonds4

About 1-[2-(4-methoxyphenyl)ethyl]-4-sulfanylpyrrolidin-2-one

1-[2-(4-methoxyphenyl)ethyl]-4-sulfanylpyrrolidin-2-one (PubChem CID 168708660) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)ethyl]-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
PubChem CID168708660
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name1-[2-(4-methoxyphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
SMILESCOc1ccc(CCN2CC(S)CC2=O)cc1
InChIInChI=1S/C13H17NO2S/c1-16-11-4-2-10(3-5-11)6-7-14-9-12(17)8-13(14)15/h2-5,12,17H,6-9H2,1H3
InChIKeyHYJKGEMGKAROHP-UHFFFAOYSA-N
XLogP1.77
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 ≤ 51.77
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

(3R)-1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 972679
1-[2-(4-propan-2-ylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168708082
1-(2-naphthalen-2-ylethyl)-4-sulfanylpyrrolidin-2-one
CID 168709400
(4R)-4-(dimethylsulfamoylamino)-1-[2-(4-methoxyphenyl)ethyl]-2-oxopyrrolidine
CID 42362146
4-sulfanyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one
CID 168709403
1-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168708638
(4S)-4-(cyclohexylamino)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 42210577
4-(cyclohexylamino)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 45235933
N-[(3R)-1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]-2-methylsulfanylacetamide
CID 26335253
1-[2-(1H-pyrrol-3-yl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168709391
1-[2-(4-ethoxyphenyl)ethyl]-4-hydroxypyrrolidin-2-one
CID 168702055
1-[(3-methoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708642

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-4-sulfanylpyrrolidin-2-one (CID 168708660) is 1-[2-(4-methoxyphenyl)ethyl]-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)ethyl]-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-[2-(4-methoxyphenyl)ethyl]-4-sulfanylpyrrolidin-2-one is COc1ccc(CCN2CC(S)CC2=O)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)ethyl]-4-sulfanylpyrrolidin-2-one?
The InChIKey is HYJKGEMGKAROHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-16-11-4-2-10(3-5-11)6-7-14-9-12(17)8-13(14)15/h2-5,12,17H,6-9H2,1H3.
What are the key properties of 1-[2-(4-methoxyphenyl)ethyl]-4-sulfanylpyrrolidin-2-one?
1-[2-(4-methoxyphenyl)ethyl]-4-sulfanylpyrrolidin-2-one has a molecular weight of 251.35 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)ethyl]-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168708660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).