4-ethynyl-1-(1-hydroxy-4-methylsulfanylbutan-2-yl)pyrrolidin-2-one

C11H17NO2S — CID 168500024

IUPAC4-ethynyl-1-(1-hydroxy-4-methylsulfanylbutan-2-yl)pyrrolidin-2-one
SMILESC#CC1CC(=O)N(C(CO)CCSC)C1
InChIInChI=1S/C11H17NO2S/c1-3-9-6-11(14)12(7-9)10(8-13)4-5-15-2/h1,9-10,13H,4-8H2,2H3
InChIKeyHGFRUXSMWUHGDU-UHFFFAOYSA-N
MW227.33 g/mol
LogP0.58
Rot. Bonds5

About 4-ethynyl-1-(1-hydroxy-4-methylsulfanylbutan-2-yl)pyrrolidin-2-one

4-ethynyl-1-(1-hydroxy-4-methylsulfanylbutan-2-yl)pyrrolidin-2-one (PubChem CID 168500024) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is 4-ethynyl-1-(1-hydroxy-4-methylsulfanylbutan-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-ethynyl-1-(1-hydroxy-4-methylsulfanylbutan-2-yl)pyrrolidin-2-one
PubChem CID168500024
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name4-ethynyl-1-(1-hydroxy-4-methylsulfanylbutan-2-yl)pyrrolidin-2-one
SMILESC#CC1CC(=O)N(C(CO)CCSC)C1
InChIInChI=1S/C11H17NO2S/c1-3-9-6-11(14)12(7-9)10(8-13)4-5-15-2/h1,9-10,13H,4-8H2,2H3
InChIKeyHGFRUXSMWUHGDU-UHFFFAOYSA-N
XLogP0.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid
CID 168500023
4-hydroxy-1-(1-hydroxy-4-methylsulfanylbutan-2-yl)pyrrolidin-2-one
CID 168701588
3-cyclopropyl-3-(4-ethynyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168500070
1-[(2S)-1-hydroxybutan-2-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690219
1-(1,3-dihydroxypropan-2-yl)-4-sulfanylpyrrolidin-2-one
CID 168709223
methyl 1-(1-hydroxybutan-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 168692637
4-hydroxy-1-(1-hydroxybutan-2-yl)pyrrolidin-2-one
CID 130995183
4-amino-1-[(2R)-1-hydroxybutan-2-yl]pyrrolidin-2-one
CID 130617471
(2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid
CID 168695770
1-(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690223
(2S)-3-(4-bromophenyl)-2-(4-ethynyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168500174
(2S)-3-(4-chlorophenyl)-2-(4-ethynyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168500176

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-(1-hydroxy-4-methylsulfanylbutan-2-yl)pyrrolidin-2-one?
The IUPAC name of 4-ethynyl-1-(1-hydroxy-4-methylsulfanylbutan-2-yl)pyrrolidin-2-one (CID 168500024) is 4-ethynyl-1-(1-hydroxy-4-methylsulfanylbutan-2-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-ethynyl-1-(1-hydroxy-4-methylsulfanylbutan-2-yl)pyrrolidin-2-one?
The canonical SMILES for 4-ethynyl-1-(1-hydroxy-4-methylsulfanylbutan-2-yl)pyrrolidin-2-one is C#CC1CC(=O)N(C(CO)CCSC)C1.
What is the InChIKey of 4-ethynyl-1-(1-hydroxy-4-methylsulfanylbutan-2-yl)pyrrolidin-2-one?
The InChIKey is HGFRUXSMWUHGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-3-9-6-11(14)12(7-9)10(8-13)4-5-15-2/h1,9-10,13H,4-8H2,2H3.
What are the key properties of 4-ethynyl-1-(1-hydroxy-4-methylsulfanylbutan-2-yl)pyrrolidin-2-one?
4-ethynyl-1-(1-hydroxy-4-methylsulfanylbutan-2-yl)pyrrolidin-2-one has a molecular weight of 227.33 g/mol, XLogP of 0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-(1-hydroxy-4-methylsulfanylbutan-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 168500024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).