S-[1-(4-cyclohexylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate

C18H23NO2S — CID 168707158

IUPACS-[1-(4-cyclohexylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccc(C3CCCCC3)cc2)C1
InChIInChI=1S/C18H23NO2S/c1-13(20)22-17-11-18(21)19(12-17)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h7-10,14,17H,2-6,11-12H2,1H3
InChIKeyGZGZGWZCFLOFMR-UHFFFAOYSA-N
MW317.45 g/mol
LogP4.12
Rot. Bonds3

About S-[1-(4-cyclohexylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-(4-cyclohexylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168707158) has the molecular formula C18H23NO2S and a molecular weight of 317.45 g/mol. Its IUPAC name is S-[1-(4-cyclohexylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(4-cyclohexylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168707158
Molecular FormulaC18H23NO2S
Molecular Weight317.45 g/mol
Exact Mass317.14
IUPAC NameS-[1-(4-cyclohexylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccc(C3CCCCC3)cc2)C1
InChIInChI=1S/C18H23NO2S/c1-13(20)22-17-11-18(21)19(12-17)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h7-10,14,17H,2-6,11-12H2,1H3
InChIKeyGZGZGWZCFLOFMR-UHFFFAOYSA-N
XLogP4.12
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 54.12
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

S-[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl] ethanethioate
CID 168706673
S-[5-oxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl] ethanethioate
CID 168704752
S-[5-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl] ethanethioate
CID 168707093
S-[1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707092
S-[5-oxo-1-(4-propanoylphenyl)pyrrolidin-3-yl] ethanethioate
CID 168704828
S-[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704680
S-[1-(4-benzylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707172
S-[1-(3,4-dibromophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706542
S-[1-(4-butan-2-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704355
S-[1-(3-hydroxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705579
S-[1-(3-chloro-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706578
S-(5-oxo-1-pyrimidin-5-ylpyrrolidin-3-yl) ethanethioate
CID 168707325

Frequently Asked Questions

What is the IUPAC name of S-[1-(4-cyclohexylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(4-cyclohexylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168707158) is S-[1-(4-cyclohexylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(4-cyclohexylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(4-cyclohexylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2ccc(C3CCCCC3)cc2)C1.
What is the InChIKey of S-[1-(4-cyclohexylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is GZGZGWZCFLOFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2S/c1-13(20)22-17-11-18(21)19(12-17)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h7-10,14,17H,2-6,11-12H2,1H3.
What are the key properties of S-[1-(4-cyclohexylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(4-cyclohexylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 317.45 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(4-cyclohexylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168707158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).