S-[1-(4-butan-2-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate

C16H21NO2S — CID 168704355

IUPACS-[1-(4-butan-2-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCCC(C)c1ccc(N2CC(SC(C)=O)CC2=O)cc1
InChIInChI=1S/C16H21NO2S/c1-4-11(2)13-5-7-14(8-6-13)17-10-15(9-16(17)19)20-12(3)18/h5-8,11,15H,4,9-10H2,1-3H3
InChIKeySXBVMWYZANTEFR-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.59
Rot. Bonds4

About S-[1-(4-butan-2-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-(4-butan-2-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168704355) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is S-[1-(4-butan-2-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(4-butan-2-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168704355
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC NameS-[1-(4-butan-2-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCCC(C)c1ccc(N2CC(SC(C)=O)CC2=O)cc1
InChIInChI=1S/C16H21NO2S/c1-4-11(2)13-5-7-14(8-6-13)17-10-15(9-16(17)19)20-12(3)18/h5-8,11,15H,4,9-10H2,1-3H3
InChIKeySXBVMWYZANTEFR-UHFFFAOYSA-N
XLogP3.59
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-[1-(4-butan-2-ylphenyl)-5-oxopyrrolidin-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-[5-oxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl] ethanethioate
CID 168704752
S-[5-oxo-1-(4-propanoylphenyl)pyrrolidin-3-yl] ethanethioate
CID 168704828
S-[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl] ethanethioate
CID 168706673
S-[1-(4-benzylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707172
S-[1-(5-butan-2-yl-1H-pyrazol-3-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704356
S-[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704680
S-[1-(4-cyclohexylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707158
butyl 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)benzoate
CID 168704840
S-[1-(3,4-dibromophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706542
S-[1-(3-hydroxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705579
S-[1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707092
S-[5-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl] ethanethioate
CID 168707093

Frequently Asked Questions

What is the IUPAC name of S-[1-(4-butan-2-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(4-butan-2-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168704355) is S-[1-(4-butan-2-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(4-butan-2-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(4-butan-2-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate is CCC(C)c1ccc(N2CC(SC(C)=O)CC2=O)cc1.
What is the InChIKey of S-[1-(4-butan-2-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is SXBVMWYZANTEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-4-11(2)13-5-7-14(8-6-13)17-10-15(9-16(17)19)20-12(3)18/h5-8,11,15H,4,9-10H2,1-3H3.
What are the key properties of S-[1-(4-butan-2-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(4-butan-2-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 291.42 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(4-butan-2-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168704355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).