S-[1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate

C11H15NO2S — CID 168704606

IUPACS-[1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESC#CC(C)(C)N1CC(SC(C)=O)CC1=O
InChIInChI=1S/C11H15NO2S/c1-5-11(3,4)12-7-9(6-10(12)14)15-8(2)13/h1,9H,6-7H2,2-4H3
InChIKeyGYLPFSHQOZQVKK-UHFFFAOYSA-N
MW225.31 g/mol
LogP1.28
Rot. Bonds2

About S-[1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168704606) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is S-[1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168704606
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC NameS-[1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESC#CC(C)(C)N1CC(SC(C)=O)CC1=O
InChIInChI=1S/C11H15NO2S/c1-5-11(3,4)12-7-9(6-10(12)14)15-8(2)13/h1,9H,6-7H2,2-4H3
InChIKeyGYLPFSHQOZQVKK-UHFFFAOYSA-N
XLogP1.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 51.28
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-[(3R)-1-acetyl-5-oxopyrrolidin-3-yl] ethanethioate
CID 11074432
[1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672606
[1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675037
S-[1-(1-methylcycloheptyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704817
S-[[1-(3-methylpent-1-yn-3-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168665945
S-[5-oxo-1-(2-sulfanylethyl)pyrrolidin-3-yl] ethanethioate
CID 168706028
3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4,4-dimethylpentanoic acid
CID 168704236
S-[5-oxo-1-(2-piperidin-1-ylethyl)pyrrolidin-3-yl] ethanethioate
CID 168706004
S-[5-oxo-1-(1,1,3-tricyanoprop-1-en-2-yl)pyrrolidin-3-yl] ethanethioate
CID 168705888
S-[1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704185
S-[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704680
3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-iodobenzoic acid
CID 168706490

Frequently Asked Questions

What is the IUPAC name of S-[1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168704606) is S-[1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate is C#CC(C)(C)N1CC(SC(C)=O)CC1=O.
What is the InChIKey of S-[1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is GYLPFSHQOZQVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-5-11(3,4)12-7-9(6-10(12)14)15-8(2)13/h1,9H,6-7H2,2-4H3.
What are the key properties of S-[1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 225.31 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168704606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).