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

C14H17NO2S — CID 168704432

IUPACS-[5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N([C@@H](C)c2ccccc2)C1
InChIInChI=1S/C14H17NO2S/c1-10(12-6-4-3-5-7-12)15-9-13(8-14(15)17)18-11(2)16/h3-7,10,13H,8-9H2,1-2H3/t10-,13?/m0/s1
InChIKeyNBKALGPCEQSSFA-NKUHCKNESA-N
MW263.36 g/mol
LogP2.63
Rot. Bonds3

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

S-[5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl] ethanethioate (PubChem CID 168704432) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is S-[5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl] ethanethioate
PubChem CID168704432
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC NameS-[5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N([C@@H](C)c2ccccc2)C1
InChIInChI=1S/C14H17NO2S/c1-10(12-6-4-3-5-7-12)15-9-13(8-14(15)17)18-11(2)16/h3-7,10,13H,8-9H2,1-2H3/t10-,13?/m0/s1
InChIKeyNBKALGPCEQSSFA-NKUHCKNESA-N
XLogP2.63
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.63
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-hydroxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704315
S-[1-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704324
S-[5-oxo-1-(1-phenylpropyl)pyrrolidin-3-yl] ethanethioate
CID 168704367
S-[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168665932
2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid
CID 168704266
1-methyl-3-[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]urea
CID 108875834
2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-(3-methoxyphenyl)acetic acid
CID 168704416
(4R)-4-(cyclobutanecarbonyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 21087447
(4R)-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 10263949
S-[1-[1-(2,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704309
S-[5-oxo-1-(1-pyridin-3-ylpropyl)pyrrolidin-3-yl] ethanethioate
CID 168704368
(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid
CID 168704574

Frequently Asked Questions

What is the IUPAC name of S-[5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl] ethanethioate (CID 168704432) is S-[5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N([C@@H](C)c2ccccc2)C1.
What is the InChIKey of S-[5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl] ethanethioate?
The InChIKey is NBKALGPCEQSSFA-NKUHCKNESA-N. The full InChI is InChI=1S/C14H17NO2S/c1-10(12-6-4-3-5-7-12)15-9-13(8-14(15)17)18-11(2)16/h3-7,10,13H,8-9H2,1-2H3/t10-,13?/m0/s1.
What are the key properties of S-[5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl] ethanethioate?
S-[5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl] ethanethioate has a molecular weight of 263.36 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168704432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).