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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Related Compounds

S-[[1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666302
S-[(1-octyl-5-oxopyrrolidin-3-yl)methyl] ethanethioate
CID 168666425
S-[[5-oxo-1-(4-prop-2-ynoxyphenyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168666189
S-[1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704606
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyrimidine-5-carboxylic acid
CID 168668510
S-[[1-(1,3-oxazol-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168669056
S-[[1-(2-methylcyclohexyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168665787
S-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667124
S-[[5-oxo-1-(1,3,5-triazin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168669065
S-[[1-(5-tert-butyl-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666276
tert-butyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-methylazetidine-1-carboxylate
CID 168666213
S-[[1-(5-hydroxy-4,4-dimethylpentyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666299

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).