4-(hydroxymethyl)-1-(3-phenylsulfanylpropyl)pyrrolidin-2-one

C14H19NO2S — CID 168663037

IUPAC4-(hydroxymethyl)-1-(3-phenylsulfanylpropyl)pyrrolidin-2-one
SMILESO=C1CC(CO)CN1CCCSc1ccccc1
InChIInChI=1S/C14H19NO2S/c16-11-12-9-14(17)15(10-12)7-4-8-18-13-5-2-1-3-6-13/h1-3,5-6,12,16H,4,7-11H2
InChIKeyBEVUEZXGOVVSIM-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.01
Rot. Bonds6

About 4-(hydroxymethyl)-1-(3-phenylsulfanylpropyl)pyrrolidin-2-one

4-(hydroxymethyl)-1-(3-phenylsulfanylpropyl)pyrrolidin-2-one (PubChem CID 168663037) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 4-(hydroxymethyl)-1-(3-phenylsulfanylpropyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(hydroxymethyl)-1-(3-phenylsulfanylpropyl)pyrrolidin-2-one
PubChem CID168663037
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name4-(hydroxymethyl)-1-(3-phenylsulfanylpropyl)pyrrolidin-2-one
SMILESO=C1CC(CO)CN1CCCSc1ccccc1
InChIInChI=1S/C14H19NO2S/c16-11-12-9-14(17)15(10-12)7-4-8-18-13-5-2-1-3-6-13/h1-3,5-6,12,16H,4,7-11H2
InChIKeyBEVUEZXGOVVSIM-UHFFFAOYSA-N
XLogP2.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.01
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

[5-oxo-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676424
[5-oxo-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673657
6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]hexanoic acid
CID 168663010
4-(hydroxymethyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidin-2-one
CID 168663026
4-(hydroxymethyl)-1-undecylpyrrolidin-2-one
CID 175080693
4-(hydroxymethyl)-1-[(1-phenylcyclopropyl)methyl]pyrrolidin-2-one
CID 168662991
4-(hydroxymethyl)-1-[3-[(2-methylpropan-2-yl)oxy]propyl]pyrrolidin-2-one
CID 168661946
4-(hydroxymethyl)-1-(2-naphthalen-1-ylethyl)pyrrolidin-2-one
CID 168663115
4-(azidomethyl)-1-[2-(4-methylphenyl)sulfanylethyl]pyrrolidin-2-one
CID 168656717
N-[3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]methanesulfonamide
CID 106339803
4-(hydroxymethyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 13422569
1-[2-(1H-benzimidazol-2-yl)ethyl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663130

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-1-(3-phenylsulfanylpropyl)pyrrolidin-2-one?
The IUPAC name of 4-(hydroxymethyl)-1-(3-phenylsulfanylpropyl)pyrrolidin-2-one (CID 168663037) is 4-(hydroxymethyl)-1-(3-phenylsulfanylpropyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(hydroxymethyl)-1-(3-phenylsulfanylpropyl)pyrrolidin-2-one?
The canonical SMILES for 4-(hydroxymethyl)-1-(3-phenylsulfanylpropyl)pyrrolidin-2-one is O=C1CC(CO)CN1CCCSc1ccccc1.
What is the InChIKey of 4-(hydroxymethyl)-1-(3-phenylsulfanylpropyl)pyrrolidin-2-one?
The InChIKey is BEVUEZXGOVVSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c16-11-12-9-14(17)15(10-12)7-4-8-18-13-5-2-1-3-6-13/h1-3,5-6,12,16H,4,7-11H2.
What are the key properties of 4-(hydroxymethyl)-1-(3-phenylsulfanylpropyl)pyrrolidin-2-one?
4-(hydroxymethyl)-1-(3-phenylsulfanylpropyl)pyrrolidin-2-one has a molecular weight of 265.38 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-1-(3-phenylsulfanylpropyl)pyrrolidin-2-one is sourced from PubChem (CID 168663037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).