S-(1-octan-2-yl-5-oxopyrrolidin-3-yl) ethanethioate

C14H25NO2S — CID 168704381

IUPACS-(1-octan-2-yl-5-oxopyrrolidin-3-yl) ethanethioate
SMILESCCCCCCC(C)N1CC(SC(C)=O)CC1=O
InChIInChI=1S/C14H25NO2S/c1-4-5-6-7-8-11(2)15-10-13(9-14(15)17)18-12(3)16/h11,13H,4-10H2,1-3H3
InChIKeyFUNBZSZYSKYJRW-UHFFFAOYSA-N
MW271.43 g/mol
LogP3.23
Rot. Bonds7

About S-(1-octan-2-yl-5-oxopyrrolidin-3-yl) ethanethioate

S-(1-octan-2-yl-5-oxopyrrolidin-3-yl) ethanethioate (PubChem CID 168704381) has the molecular formula C14H25NO2S and a molecular weight of 271.43 g/mol. Its IUPAC name is S-(1-octan-2-yl-5-oxopyrrolidin-3-yl) ethanethioate.

Molecular Properties

Compound NameS-(1-octan-2-yl-5-oxopyrrolidin-3-yl) ethanethioate
PubChem CID168704381
Molecular FormulaC14H25NO2S
Molecular Weight271.43 g/mol
Exact Mass271.16
IUPAC NameS-(1-octan-2-yl-5-oxopyrrolidin-3-yl) ethanethioate
SMILESCCCCCCC(C)N1CC(SC(C)=O)CC1=O
InChIInChI=1S/C14H25NO2S/c1-4-5-6-7-8-11(2)15-10-13(9-14(15)17)18-12(3)16/h11,13H,4-10H2,1-3H3
InChIKeyFUNBZSZYSKYJRW-UHFFFAOYSA-N
XLogP3.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-(1-octan-2-yl-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

4-chloro-1-octan-2-ylpyrrolidin-2-one
CID 168686949
2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid
CID 168704266
S-[1-(1-cyclohexylethyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704281
S-[5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl] ethanethioate
CID 168704432
S-[1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704315
3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4,4-dimethylpentanoic acid
CID 168704236
1-hexan-2-yl-4-sulfanylpyrrolidin-2-one
CID 168707704
(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 168704238
(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 168704262
S-[(3R)-1-acetyl-5-oxopyrrolidin-3-yl] ethanethioate
CID 11074432
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2R)-heptan-2-yl]pyrrolidin-2-one
CID 10733992
S-[1-[1-(2,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704309

Frequently Asked Questions

What is the IUPAC name of S-(1-octan-2-yl-5-oxopyrrolidin-3-yl) ethanethioate?
The IUPAC name of S-(1-octan-2-yl-5-oxopyrrolidin-3-yl) ethanethioate (CID 168704381) is S-(1-octan-2-yl-5-oxopyrrolidin-3-yl) ethanethioate.
What is the SMILES notation for S-(1-octan-2-yl-5-oxopyrrolidin-3-yl) ethanethioate?
The canonical SMILES for S-(1-octan-2-yl-5-oxopyrrolidin-3-yl) ethanethioate is CCCCCCC(C)N1CC(SC(C)=O)CC1=O.
What is the InChIKey of S-(1-octan-2-yl-5-oxopyrrolidin-3-yl) ethanethioate?
The InChIKey is FUNBZSZYSKYJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2S/c1-4-5-6-7-8-11(2)15-10-13(9-14(15)17)18-12(3)16/h11,13H,4-10H2,1-3H3.
What are the key properties of S-(1-octan-2-yl-5-oxopyrrolidin-3-yl) ethanethioate?
S-(1-octan-2-yl-5-oxopyrrolidin-3-yl) ethanethioate has a molecular weight of 271.43 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1-octan-2-yl-5-oxopyrrolidin-3-yl) ethanethioate is sourced from PubChem (CID 168704381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).