S-[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]methyl] ethanethioate

C15H19NO2S — CID 168665932

IUPACS-[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(C(C)c2ccccc2)C1
InChIInChI=1S/C15H19NO2S/c1-11(14-6-4-3-5-7-14)16-9-13(8-15(16)18)10-19-12(2)17/h3-7,11,13H,8-10H2,1-2H3
InChIKeyBTYHDSQUOPGSHY-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.88
Rot. Bonds4

About S-[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]methyl] ethanethioate

S-[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168665932) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is S-[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168665932
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC NameS-[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(C(C)c2ccccc2)C1
InChIInChI=1S/C15H19NO2S/c1-11(14-6-4-3-5-7-14)16-9-13(8-15(16)18)10-19-12(2)17/h3-7,11,13H,8-10H2,1-2H3
InChIKeyBTYHDSQUOPGSHY-UHFFFAOYSA-N
XLogP2.88
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.88
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-[[1-[1-(4-ethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168665992
S-[[1-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168665917
S-[[5-oxo-1-(4-phenylbutan-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168665881
S-[[1-[(1S)-1-naphthalen-1-ylethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666024
S-[[1-(2,2-diphenylethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667531
(4S)-4-(bromomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 24813930
S-[5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl] ethanethioate
CID 168704432
S-[[1-[1-(2,4-difluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168665911
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-(2-methylphenyl)acetic acid
CID 168666029
S-[[1-[(2R)-4-hydroxybutan-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666028
4-(4-hydroxy-2-methylbutyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 68806012
3-[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propanal
CID 163433479

Frequently Asked Questions

What is the IUPAC name of S-[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]methyl] ethanethioate (CID 168665932) is S-[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(C(C)c2ccccc2)C1.
What is the InChIKey of S-[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is BTYHDSQUOPGSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-11(14-6-4-3-5-7-14)16-9-13(8-15(16)18)10-19-12(2)17/h3-7,11,13H,8-10H2,1-2H3.
What are the key properties of S-[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]methyl] ethanethioate?
S-[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 277.39 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168665932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).