S-[[1-(2,2-diphenylethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C21H23NO2S — CID 168667531

IUPACS-[[1-(2,2-diphenylethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(CC(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C21H23NO2S/c1-16(23)25-15-17-12-21(24)22(13-17)14-20(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20H,12-15H2,1H3
InChIKeyNXCSPVDYOGNSSS-UHFFFAOYSA-N
MW353.49 g/mol
LogP3.95
Rot. Bonds6

About S-[[1-(2,2-diphenylethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-(2,2-diphenylethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168667531) has the molecular formula C21H23NO2S and a molecular weight of 353.49 g/mol. Its IUPAC name is S-[[1-(2,2-diphenylethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-(2,2-diphenylethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168667531
Molecular FormulaC21H23NO2S
Molecular Weight353.49 g/mol
Exact Mass353.14
IUPAC NameS-[[1-(2,2-diphenylethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(CC(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C21H23NO2S/c1-16(23)25-15-17-12-21(24)22(13-17)14-20(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20H,12-15H2,1H3
InChIKeyNXCSPVDYOGNSSS-UHFFFAOYSA-N
XLogP3.95
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 53.95
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-(1-phenylethyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168665932
S-[[1-[(2-aminophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667773
4-(azidomethyl)-1-(2,2-diphenylethyl)pyrrolidin-2-one
CID 168657119
S-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667330
S-[[5-oxo-1-(4-phenylbutan-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168665881
S-[[1-(2-morpholin-4-ylpropyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168665888
S-[[1-(4-hydroxybutyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667570
S-[[1-(furan-3-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667851
S-[[5-oxo-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168667854
S-[[1-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168665869
S-[[1-[(3-methyl-2-pyridinyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667374
S-[(1-octyl-5-oxopyrrolidin-3-yl)methyl] ethanethioate
CID 168666425

Frequently Asked Questions

What is the IUPAC name of S-[[1-(2,2-diphenylethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-(2,2-diphenylethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168667531) is S-[[1-(2,2-diphenylethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-(2,2-diphenylethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-(2,2-diphenylethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(CC(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of S-[[1-(2,2-diphenylethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is NXCSPVDYOGNSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2S/c1-16(23)25-15-17-12-21(24)22(13-17)14-20(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20H,12-15H2,1H3.
What are the key properties of S-[[1-(2,2-diphenylethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-(2,2-diphenylethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 353.49 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-(2,2-diphenylethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168667531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).