(4S,5R)-1-benzyl-4-hydroxy-5-phenylsulfanylpyrrolidin-2-one

C17H17NO2S — CID 11822682

IUPAC(4S,5R)-1-benzyl-4-hydroxy-5-phenylsulfanylpyrrolidin-2-one
SMILESO=C1C[C@H](O)[C@@H](Sc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C17H17NO2S/c19-15-11-16(20)18(12-13-7-3-1-4-8-13)17(15)21-14-9-5-2-6-10-14/h1-10,15,17,19H,11-12H2/t15-,17+/m0/s1
InChIKeyVTIFHZLTIYTIES-DOTOQJQBSA-N
MW299.40 g/mol
LogP2.90
Rot. Bonds4

About (4S,5R)-1-benzyl-4-hydroxy-5-phenylsulfanylpyrrolidin-2-one

(4S,5R)-1-benzyl-4-hydroxy-5-phenylsulfanylpyrrolidin-2-one (PubChem CID 11822682) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is (4S,5R)-1-benzyl-4-hydroxy-5-phenylsulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-1-benzyl-4-hydroxy-5-phenylsulfanylpyrrolidin-2-one
PubChem CID11822682
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Name(4S,5R)-1-benzyl-4-hydroxy-5-phenylsulfanylpyrrolidin-2-one
SMILESO=C1C[C@H](O)[C@@H](Sc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C17H17NO2S/c19-15-11-16(20)18(12-13-7-3-1-4-8-13)17(15)21-14-9-5-2-6-10-14/h1-10,15,17,19H,11-12H2/t15-,17+/m0/s1
InChIKeyVTIFHZLTIYTIES-DOTOQJQBSA-N
XLogP2.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-Benzylsulfanylphenyl)methyl]pyrrolidine-2,5-dione
CID 10957908
1-Benzyl-5-phenylsulfanylpyrrolidin-2-one
CID 13977393
1-Benzyl-3-phenylsulfanylpyrrolidine-2,5-dione
CID 86231924
1-[Phenyl(phenylsulfanyl)methyl]pyrrolidin-2-one
CID 123241673
(4S,5R)-1-benzyl-5-[dimethylidene(phenyl)-lambda6-sulfanyl]-4-hydroxypyrrolidin-2-one
CID 134864004
(3S,4R)-1-benzyl-4-ethenyl-3-phenylsulfanylpyrrolidin-2-one
CID 135067350
2-(2-fluorophenyl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenylethanone
CID 111561065
2-(2,4-difluorophenyl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenylethanone
CID 111561223
2-(4-fluorophenyl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenylethanone
CID 111561702
2-(2,5-difluorophenyl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenylethanone
CID 111561703
2-(3,4-difluorophenyl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenylethanone
CID 111562033
N-(4-fluorobenzyl)-N-(3-hydroxypropyl)-2-[(4-methylphenyl)thio]propanamide
CID 131909443

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1-benzyl-4-hydroxy-5-phenylsulfanylpyrrolidin-2-one?
The IUPAC name of (4S,5R)-1-benzyl-4-hydroxy-5-phenylsulfanylpyrrolidin-2-one (CID 11822682) is (4S,5R)-1-benzyl-4-hydroxy-5-phenylsulfanylpyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-1-benzyl-4-hydroxy-5-phenylsulfanylpyrrolidin-2-one?
The canonical SMILES for (4S,5R)-1-benzyl-4-hydroxy-5-phenylsulfanylpyrrolidin-2-one is O=C1C[C@H](O)[C@@H](Sc2ccccc2)N1Cc1ccccc1.
What is the InChIKey of (4S,5R)-1-benzyl-4-hydroxy-5-phenylsulfanylpyrrolidin-2-one?
The InChIKey is VTIFHZLTIYTIES-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H17NO2S/c19-15-11-16(20)18(12-13-7-3-1-4-8-13)17(15)21-14-9-5-2-6-10-14/h1-10,15,17,19H,11-12H2/t15-,17+/m0/s1.
What are the key properties of (4S,5R)-1-benzyl-4-hydroxy-5-phenylsulfanylpyrrolidin-2-one?
(4S,5R)-1-benzyl-4-hydroxy-5-phenylsulfanylpyrrolidin-2-one has a molecular weight of 299.40 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-1-benzyl-4-hydroxy-5-phenylsulfanylpyrrolidin-2-one is sourced from PubChem (CID 11822682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).