S-[[1-(3-methylpent-1-yn-3-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C13H19NO2S — CID 168665945

IUPACS-[[1-(3-methylpent-1-yn-3-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESC#CC(C)(CC)N1CC(CSC(C)=O)CC1=O
InChIInChI=1S/C13H19NO2S/c1-5-13(4,6-2)14-8-11(7-12(14)16)9-17-10(3)15/h1,11H,6-9H2,2-4H3
InChIKeyUWQYZNXZTBESRH-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.92
Rot. Bonds4

About S-[[1-(3-methylpent-1-yn-3-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-(3-methylpent-1-yn-3-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168665945) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is S-[[1-(3-methylpent-1-yn-3-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-(3-methylpent-1-yn-3-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168665945
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC NameS-[[1-(3-methylpent-1-yn-3-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESC#CC(C)(CC)N1CC(CSC(C)=O)CC1=O
InChIInChI=1S/C13H19NO2S/c1-5-13(4,6-2)14-8-11(7-12(14)16)9-17-10(3)15/h1,11H,6-9H2,2-4H3
InChIKeyUWQYZNXZTBESRH-UHFFFAOYSA-N
XLogP1.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[[1-(3-methylpent-1-yn-3-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-(3-methylpent-1-yn-3-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168665945) is S-[[1-(3-methylpent-1-yn-3-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-(3-methylpent-1-yn-3-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-(3-methylpent-1-yn-3-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is C#CC(C)(CC)N1CC(CSC(C)=O)CC1=O.
What is the InChIKey of S-[[1-(3-methylpent-1-yn-3-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is UWQYZNXZTBESRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-5-13(4,6-2)14-8-11(7-12(14)16)9-17-10(3)15/h1,11H,6-9H2,2-4H3.
What are the key properties of S-[[1-(3-methylpent-1-yn-3-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-(3-methylpent-1-yn-3-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 253.37 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-(3-methylpent-1-yn-3-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168665945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).