S-[1-(1-cyclohexylethyl)-5-oxopyrrolidin-3-yl] ethanethioate

C14H23NO2S — CID 168704281

IUPACS-[1-(1-cyclohexylethyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(C(C)C2CCCCC2)C1
InChIInChI=1S/C14H23NO2S/c1-10(12-6-4-3-5-7-12)15-9-13(8-14(15)17)18-11(2)16/h10,12-13H,3-9H2,1-2H3
InChIKeyZKKRFPAKNXCYFI-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.84
Rot. Bonds3

About S-[1-(1-cyclohexylethyl)-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-(1-cyclohexylethyl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168704281) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is S-[1-(1-cyclohexylethyl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(1-cyclohexylethyl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168704281
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC NameS-[1-(1-cyclohexylethyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(C(C)C2CCCCC2)C1
InChIInChI=1S/C14H23NO2S/c1-10(12-6-4-3-5-7-12)15-9-13(8-14(15)17)18-11(2)16/h10,12-13H,3-9H2,1-2H3
InChIKeyZKKRFPAKNXCYFI-UHFFFAOYSA-N
XLogP2.84
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid
CID 168704266
(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-cyclopropylpropanoic acid
CID 168704554
S-(1-octan-2-yl-5-oxopyrrolidin-3-yl) ethanethioate
CID 168704381
S-[5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl] ethanethioate
CID 168704432
1-[(1S)-1-cyclohexylethyl]-4-ethenylpyrrolidin-2-one
CID 168683667
S-[1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704315
S-[1-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704324
S-[1-(4-cyclohexylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707158
S-[1-(2-aminocyclohexyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704218
3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4,4-dimethylpentanoic acid
CID 168704236
S-[(3R)-1-acetyl-5-oxopyrrolidin-3-yl] ethanethioate
CID 11074432
S-[1-(1-methylcycloheptyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704817

Frequently Asked Questions

What is the IUPAC name of S-[1-(1-cyclohexylethyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(1-cyclohexylethyl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168704281) is S-[1-(1-cyclohexylethyl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(1-cyclohexylethyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(1-cyclohexylethyl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(C(C)C2CCCCC2)C1.
What is the InChIKey of S-[1-(1-cyclohexylethyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is ZKKRFPAKNXCYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-10(12-6-4-3-5-7-12)15-9-13(8-14(15)17)18-11(2)16/h10,12-13H,3-9H2,1-2H3.
What are the key properties of S-[1-(1-cyclohexylethyl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(1-cyclohexylethyl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 269.41 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(1-cyclohexylethyl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168704281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).