(4S,5R)-1-benzyl-5-[dimethylidene(phenyl)-λ6-sulfanyl]-4-hydroxypyrrolidin-2-one

C19H21NO2S — CID 134864004

IUPAC(4S,5R)-1-benzyl-5-[dimethylidene(phenyl)-λ6-sulfanyl]-4-hydroxypyrrolidin-2-one
SMILESC=S(=C)(c1ccccc1)[C@@H]1[C@@H](O)CC(=O)N1Cc1ccccc1
InChIInChI=1S/C19H21NO2S/c1-23(2,16-11-7-4-8-12-16)19-17(21)13-18(22)20(19)14-15-9-5-3-6-10-15/h3-12,17,19,21H,1-2,13-14H2/t17-,19+/m0/s1
InChIKeyUHQWPSDPPLPKTJ-PKOBYXMFSA-N
MW327.45 g/mol
LogP2.83
Rot. Bonds4

About (4S,5R)-1-benzyl-5-[dimethylidene(phenyl)-λ6-sulfanyl]-4-hydroxypyrrolidin-2-one

(4S,5R)-1-benzyl-5-[dimethylidene(phenyl)-λ6-sulfanyl]-4-hydroxypyrrolidin-2-one (PubChem CID 134864004) has the molecular formula C19H21NO2S and a molecular weight of 327.45 g/mol. Its IUPAC name is (4S,5R)-1-benzyl-5-[dimethylidene(phenyl)-λ6-sulfanyl]-4-hydroxypyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-1-benzyl-5-[dimethylidene(phenyl)-λ6-sulfanyl]-4-hydroxypyrrolidin-2-one
PubChem CID134864004
Molecular FormulaC19H21NO2S
Molecular Weight327.45 g/mol
Exact Mass327.13
IUPAC Name(4S,5R)-1-benzyl-5-[dimethylidene(phenyl)-λ6-sulfanyl]-4-hydroxypyrrolidin-2-one
SMILESC=S(=C)(c1ccccc1)[C@@H]1[C@@H](O)CC(=O)N1Cc1ccccc1
InChIInChI=1S/C19H21NO2S/c1-23(2,16-11-7-4-8-12-16)19-17(21)13-18(22)20(19)14-15-9-5-3-6-10-15/h3-12,17,19,21H,1-2,13-14H2/t17-,19+/m0/s1
InChIKeyUHQWPSDPPLPKTJ-PKOBYXMFSA-N
XLogP2.83
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R)-1-benzyl-4-hydroxy-5-phenylsulfanylpyrrolidin-2-one
CID 11822682
1-Benzyl-5-phenylsulfanylpyrrolidin-2-one
CID 13977393
1-Benzyl-3-phenylsulfanylpyrrolidine-2,5-dione
CID 86231924
(E,2R,3S)-3-hydroxy-2-phenylselanyl-1-[(4R)-4-phenyl-2-sulfanylidene-1,3-thiazolidin-3-yl]oct-4-en-1-one
CID 102273505
1-[Phenyl(phenylsulfanyl)methyl]pyrrolidin-2-one
CID 123241673
(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
1-Benzyl-4-phenylthio-3-pyrrolidinol
CID 12044050

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1-benzyl-5-[dimethylidene(phenyl)-λ6-sulfanyl]-4-hydroxypyrrolidin-2-one?
The IUPAC name of (4S,5R)-1-benzyl-5-[dimethylidene(phenyl)-λ6-sulfanyl]-4-hydroxypyrrolidin-2-one (CID 134864004) is (4S,5R)-1-benzyl-5-[dimethylidene(phenyl)-λ6-sulfanyl]-4-hydroxypyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-1-benzyl-5-[dimethylidene(phenyl)-λ6-sulfanyl]-4-hydroxypyrrolidin-2-one?
The canonical SMILES for (4S,5R)-1-benzyl-5-[dimethylidene(phenyl)-λ6-sulfanyl]-4-hydroxypyrrolidin-2-one is C=S(=C)(c1ccccc1)[C@@H]1[C@@H](O)CC(=O)N1Cc1ccccc1.
What is the InChIKey of (4S,5R)-1-benzyl-5-[dimethylidene(phenyl)-λ6-sulfanyl]-4-hydroxypyrrolidin-2-one?
The InChIKey is UHQWPSDPPLPKTJ-PKOBYXMFSA-N. The full InChI is InChI=1S/C19H21NO2S/c1-23(2,16-11-7-4-8-12-16)19-17(21)13-18(22)20(19)14-15-9-5-3-6-10-15/h3-12,17,19,21H,1-2,13-14H2/t17-,19+/m0/s1.
What are the key properties of (4S,5R)-1-benzyl-5-[dimethylidene(phenyl)-λ6-sulfanyl]-4-hydroxypyrrolidin-2-one?
(4S,5R)-1-benzyl-5-[dimethylidene(phenyl)-λ6-sulfanyl]-4-hydroxypyrrolidin-2-one has a molecular weight of 327.45 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-1-benzyl-5-[dimethylidene(phenyl)-λ6-sulfanyl]-4-hydroxypyrrolidin-2-one is sourced from PubChem (CID 134864004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).