1-(1-hydroxy-3-phenylpropan-2-yl)-4-sulfanylpyrrolidin-2-one

C13H17NO2S — CID 168707836

IUPAC1-(1-hydroxy-3-phenylpropan-2-yl)-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1C(CO)Cc1ccccc1
InChIInChI=1S/C13H17NO2S/c15-9-11(6-10-4-2-1-3-5-10)14-8-12(17)7-13(14)16/h1-5,11-12,15,17H,6-9H2
InChIKeyZUPNBIUDCKGJFG-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.12
Rot. Bonds4

About 1-(1-hydroxy-3-phenylpropan-2-yl)-4-sulfanylpyrrolidin-2-one

1-(1-hydroxy-3-phenylpropan-2-yl)-4-sulfanylpyrrolidin-2-one (PubChem CID 168707836) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 1-(1-hydroxy-3-phenylpropan-2-yl)-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(1-hydroxy-3-phenylpropan-2-yl)-4-sulfanylpyrrolidin-2-one
PubChem CID168707836
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name1-(1-hydroxy-3-phenylpropan-2-yl)-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1C(CO)Cc1ccccc1
InChIInChI=1S/C13H17NO2S/c15-9-11(6-10-4-2-1-3-5-10)14-8-12(17)7-13(14)16/h1-5,11-12,15,17H,6-9H2
InChIKeyZUPNBIUDCKGJFG-UHFFFAOYSA-N
XLogP1.12
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-dihydroxypropan-2-yl)-4-sulfanylpyrrolidin-2-one
CID 168709223
4-(bromomethyl)-1-(1-hydroxy-3-phenylpropan-2-yl)pyrrolidin-2-one
CID 168503437
1-(1-hydroxy-3-phenylpropan-2-yl)-5-oxopyrrolidine-3-sulfonamide
CID 168716672
4-(azidomethyl)-1-(1-hydroxy-3-phenylpropan-2-yl)pyrrolidin-2-one
CID 168655705
1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]pyrrolidin-2-one
CID 107861552
1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]azepane-2,7-dione
CID 107861522
3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 114010352
4-(1-hydroxy-3-phenylpropan-2-yl)thiomorpholine-3,5-dione
CID 104570912
3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]imidazolidine-2,4-dione
CID 107861540
3-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid
CID 168707686
1-pentan-3-yl-4-sulfanylpyrrolidin-2-one
CID 168708150
(2S)-2-(3-methylazetidin-1-yl)-3-phenylpropan-1-ol
CID 107863697

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-3-phenylpropan-2-yl)-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-(1-hydroxy-3-phenylpropan-2-yl)-4-sulfanylpyrrolidin-2-one (CID 168707836) is 1-(1-hydroxy-3-phenylpropan-2-yl)-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-(1-hydroxy-3-phenylpropan-2-yl)-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-(1-hydroxy-3-phenylpropan-2-yl)-4-sulfanylpyrrolidin-2-one is O=C1CC(S)CN1C(CO)Cc1ccccc1.
What is the InChIKey of 1-(1-hydroxy-3-phenylpropan-2-yl)-4-sulfanylpyrrolidin-2-one?
The InChIKey is ZUPNBIUDCKGJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c15-9-11(6-10-4-2-1-3-5-10)14-8-12(17)7-13(14)16/h1-5,11-12,15,17H,6-9H2.
What are the key properties of 1-(1-hydroxy-3-phenylpropan-2-yl)-4-sulfanylpyrrolidin-2-one?
1-(1-hydroxy-3-phenylpropan-2-yl)-4-sulfanylpyrrolidin-2-one has a molecular weight of 251.35 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-3-phenylpropan-2-yl)-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168707836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).