1-(2-benzylsulfanylethyl)-4-hydroxypyrrolidin-2-one

C13H17NO2S — CID 168702922

IUPAC1-(2-benzylsulfanylethyl)-4-hydroxypyrrolidin-2-one
SMILESO=C1CC(O)CN1CCSCc1ccccc1
InChIInChI=1S/C13H17NO2S/c15-12-8-13(16)14(9-12)6-7-17-10-11-4-2-1-3-5-11/h1-5,12,15H,6-10H2
InChIKeyAOWDIJXWIXRZIF-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.51
Rot. Bonds5

About 1-(2-benzylsulfanylethyl)-4-hydroxypyrrolidin-2-one

1-(2-benzylsulfanylethyl)-4-hydroxypyrrolidin-2-one (PubChem CID 168702922) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 1-(2-benzylsulfanylethyl)-4-hydroxypyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-benzylsulfanylethyl)-4-hydroxypyrrolidin-2-one
PubChem CID168702922
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name1-(2-benzylsulfanylethyl)-4-hydroxypyrrolidin-2-one
SMILESO=C1CC(O)CN1CCSCc1ccccc1
InChIInChI=1S/C13H17NO2S/c15-12-8-13(16)14(9-12)6-7-17-10-11-4-2-1-3-5-11/h1-5,12,15H,6-10H2
InChIKeyAOWDIJXWIXRZIF-UHFFFAOYSA-N
XLogP1.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-{2-Hydroxy-3-[(2-methylbenzyl)sulfonyl]propyl}-2-pyrrolidinone
CID 3743117
1-[3-(Benzylsulfonyl)-2-hydroxypropyl]-2-pyrrolidinone
CID 3806094
1-Benzyl-4-hydroxypyrrolidin-2-one
CID 9920606
(4S)-1-Benzyl-4-hydroxypyrrolidin-2-one
CID 11074227
1-{2-Hydroxy-3-[(4-methylphenyl)sulfonyl]propyl}-2-pyrrolidinone
CID 2726011
N-(2-hydroxyethyl)-3-(methylthio)-N-[(2E)-3-phenylprop-2-en-1-yl]propanamide
CID 50972055
trans-4-Ethoxy-1-{3-[(4-fluorobenzyl)thio]propanoyl}pyrrolidin-3-ol
CID 91760096
(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methylpentan-1-one
CID 25187603
(R)-3-[(2R,3S)-3-Hydroxy-2-methyl-1-oxopentyl]-4-benzyl-1,3-thiazolidine-2-thione
CID 9543576
(E,3R)-3-hydroxy-5-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pent-4-en-1-one
CID 11056787
(4S,5R)-1-benzyl-4-hydroxy-5-phenylsulfanylpyrrolidin-2-one
CID 11822682
(S)-1-[(S)-4-Benzyl-2-thioxothiazolidin-3-yl]-3-hydroxybutan-1-one
CID 25135687

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfanylethyl)-4-hydroxypyrrolidin-2-one?
The IUPAC name of 1-(2-benzylsulfanylethyl)-4-hydroxypyrrolidin-2-one (CID 168702922) is 1-(2-benzylsulfanylethyl)-4-hydroxypyrrolidin-2-one.
What is the SMILES notation for 1-(2-benzylsulfanylethyl)-4-hydroxypyrrolidin-2-one?
The canonical SMILES for 1-(2-benzylsulfanylethyl)-4-hydroxypyrrolidin-2-one is O=C1CC(O)CN1CCSCc1ccccc1.
What is the InChIKey of 1-(2-benzylsulfanylethyl)-4-hydroxypyrrolidin-2-one?
The InChIKey is AOWDIJXWIXRZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c15-12-8-13(16)14(9-12)6-7-17-10-11-4-2-1-3-5-11/h1-5,12,15H,6-10H2.
What are the key properties of 1-(2-benzylsulfanylethyl)-4-hydroxypyrrolidin-2-one?
1-(2-benzylsulfanylethyl)-4-hydroxypyrrolidin-2-one has a molecular weight of 251.35 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfanylethyl)-4-hydroxypyrrolidin-2-one is sourced from PubChem (CID 168702922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).