S-(5-oxo-1-piperidin-3-ylpyrrolidin-3-yl) ethanethioate

C11H18N2O2S — CID 168704521

IUPACS-(5-oxo-1-piperidin-3-ylpyrrolidin-3-yl) ethanethioate
SMILESCC(=O)SC1CC(=O)N(C2CCCNC2)C1
InChIInChI=1S/C11H18N2O2S/c1-8(14)16-10-5-11(15)13(7-10)9-3-2-4-12-6-9/h9-10,12H,2-7H2,1H3
InChIKeyJIUSGDKQKOPPSN-UHFFFAOYSA-N
MW242.34 g/mol
LogP0.62
Rot. Bonds2

About S-(5-oxo-1-piperidin-3-ylpyrrolidin-3-yl) ethanethioate

S-(5-oxo-1-piperidin-3-ylpyrrolidin-3-yl) ethanethioate (PubChem CID 168704521) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is S-(5-oxo-1-piperidin-3-ylpyrrolidin-3-yl) ethanethioate.

Molecular Properties

Compound NameS-(5-oxo-1-piperidin-3-ylpyrrolidin-3-yl) ethanethioate
PubChem CID168704521
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC NameS-(5-oxo-1-piperidin-3-ylpyrrolidin-3-yl) ethanethioate
SMILESCC(=O)SC1CC(=O)N(C2CCCNC2)C1
InChIInChI=1S/C11H18N2O2S/c1-8(14)16-10-5-11(15)13(7-10)9-3-2-4-12-6-9/h9-10,12H,2-7H2,1H3
InChIKeyJIUSGDKQKOPPSN-UHFFFAOYSA-N
XLogP0.62
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-(5-oxo-1-piperidin-3-ylpyrrolidin-3-yl) ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-[1-(1-methylsulfonylpiperidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705363
S-[1-(2-aminocyclohexyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704218
S-[1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704185
4-(bromomethyl)-1-[(3R)-piperidin-3-yl]pyrrolidin-2-one
CID 168503518
4-ethynyl-1-[(3R)-piperidin-3-yl]pyrrolidin-2-one
CID 168500194
5-methyl-1-[(3R)-piperidin-3-yl]piperidin-2-one
CID 166162657
tert-butyl (1R,5S)-3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 168704181
1-(azepan-3-yl)-4-ethynylpyrrolidin-2-one
CID 168500126
S-[(3R)-1-acetyl-5-oxopyrrolidin-3-yl] ethanethioate
CID 11074432
tert-butyl 3-oxo-4-[(3S)-piperidin-3-yl]piperazine-1-carboxylate
CID 97300286
3,3-dimethyl-1-[(3R)-piperidin-3-yl]azetidin-2-one
CID 129450905
S-[1-(2-amino-5-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706789

Frequently Asked Questions

What is the IUPAC name of S-(5-oxo-1-piperidin-3-ylpyrrolidin-3-yl) ethanethioate?
The IUPAC name of S-(5-oxo-1-piperidin-3-ylpyrrolidin-3-yl) ethanethioate (CID 168704521) is S-(5-oxo-1-piperidin-3-ylpyrrolidin-3-yl) ethanethioate.
What is the SMILES notation for S-(5-oxo-1-piperidin-3-ylpyrrolidin-3-yl) ethanethioate?
The canonical SMILES for S-(5-oxo-1-piperidin-3-ylpyrrolidin-3-yl) ethanethioate is CC(=O)SC1CC(=O)N(C2CCCNC2)C1.
What is the InChIKey of S-(5-oxo-1-piperidin-3-ylpyrrolidin-3-yl) ethanethioate?
The InChIKey is JIUSGDKQKOPPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-8(14)16-10-5-11(15)13(7-10)9-3-2-4-12-6-9/h9-10,12H,2-7H2,1H3.
What are the key properties of S-(5-oxo-1-piperidin-3-ylpyrrolidin-3-yl) ethanethioate?
S-(5-oxo-1-piperidin-3-ylpyrrolidin-3-yl) ethanethioate has a molecular weight of 242.34 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(5-oxo-1-piperidin-3-ylpyrrolidin-3-yl) ethanethioate is sourced from PubChem (CID 168704521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).