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

C19H19NO2S — CID 168707172

IUPACS-[1-(4-benzylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccc(Cc3ccccc3)cc2)C1
InChIInChI=1S/C19H19NO2S/c1-14(21)23-18-12-19(22)20(13-18)17-9-7-16(8-10-17)11-15-5-3-2-4-6-15/h2-10,18H,11-13H2,1H3
InChIKeyIYGZWPSCUKFHPW-UHFFFAOYSA-N
MW325.43 g/mol
LogP3.66
Rot. Bonds4

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

S-[1-(4-benzylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168707172) has the molecular formula C19H19NO2S and a molecular weight of 325.43 g/mol. Its IUPAC name is S-[1-(4-benzylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(4-benzylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168707172
Molecular FormulaC19H19NO2S
Molecular Weight325.43 g/mol
Exact Mass325.11
IUPAC NameS-[1-(4-benzylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccc(Cc3ccccc3)cc2)C1
InChIInChI=1S/C19H19NO2S/c1-14(21)23-18-12-19(22)20(13-18)17-9-7-16(8-10-17)11-15-5-3-2-4-6-15/h2-10,18H,11-13H2,1H3
InChIKeyIYGZWPSCUKFHPW-UHFFFAOYSA-N
XLogP3.66
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 53.66
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-propanoylphenyl)pyrrolidin-3-yl] ethanethioate
CID 168704828
S-[5-oxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl] ethanethioate
CID 168704752
S-[1-(4-butan-2-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704355
S-[5-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl] ethanethioate
CID 168707093
S-(1-dibenzofuran-3-yl-5-oxopyrrolidin-3-yl) ethanethioate
CID 168706626
S-[1-[3-(cyanomethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707214
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
S-[1-(3,4-dibromophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706542
4-amino-1-(4-benzylphenyl)pyrrolidin-2-one
CID 168701095
S-[5-oxo-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl] ethanethioate
CID 168707483

Frequently Asked Questions

What is the IUPAC name of S-[1-(4-benzylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(4-benzylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168707172) is S-[1-(4-benzylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(4-benzylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(4-benzylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2ccc(Cc3ccccc3)cc2)C1.
What is the InChIKey of S-[1-(4-benzylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is IYGZWPSCUKFHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2S/c1-14(21)23-18-12-19(22)20(13-18)17-9-7-16(8-10-17)11-15-5-3-2-4-6-15/h2-10,18H,11-13H2,1H3.
What are the key properties of S-[1-(4-benzylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(4-benzylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 325.43 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(4-benzylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168707172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).