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

C15H19NO2S — CID 168704367

IUPACS-[5-oxo-1-(1-phenylpropyl)pyrrolidin-3-yl] ethanethioate
SMILESCCC(c1ccccc1)N1CC(SC(C)=O)CC1=O
InChIInChI=1S/C15H19NO2S/c1-3-14(12-7-5-4-6-8-12)16-10-13(9-15(16)18)19-11(2)17/h4-8,13-14H,3,9-10H2,1-2H3
InChIKeyIIHDIKLGCSLWMM-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.02
Rot. Bonds4

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

S-[5-oxo-1-(1-phenylpropyl)pyrrolidin-3-yl] ethanethioate (PubChem CID 168704367) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is S-[5-oxo-1-(1-phenylpropyl)pyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[5-oxo-1-(1-phenylpropyl)pyrrolidin-3-yl] ethanethioate
PubChem CID168704367
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC NameS-[5-oxo-1-(1-phenylpropyl)pyrrolidin-3-yl] ethanethioate
SMILESCCC(c1ccccc1)N1CC(SC(C)=O)CC1=O
InChIInChI=1S/C15H19NO2S/c1-3-14(12-7-5-4-6-8-12)16-10-13(9-15(16)18)19-11(2)17/h4-8,13-14H,3,9-10H2,1-2H3
InChIKeyIIHDIKLGCSLWMM-UHFFFAOYSA-N
XLogP3.02
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 ≤ 53.02
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-pyridin-3-ylpropyl)pyrrolidin-3-yl] ethanethioate
CID 168704368
S-[5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl] ethanethioate
CID 168704432
S-[1-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704324
(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid
CID 168704574
S-[1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704315
2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-(3-methoxyphenyl)acetic acid
CID 168704416
2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid
CID 168704266
S-(1-octan-2-yl-5-oxopyrrolidin-3-yl) ethanethioate
CID 168704381
3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4,4-dimethylpentanoic acid
CID 168704236
(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-cyclopropylpropanoic acid
CID 168704554
S-[1-(4-butan-2-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704355
2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid
CID 168704231

Frequently Asked Questions

What is the IUPAC name of S-[5-oxo-1-(1-phenylpropyl)pyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[5-oxo-1-(1-phenylpropyl)pyrrolidin-3-yl] ethanethioate (CID 168704367) is S-[5-oxo-1-(1-phenylpropyl)pyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[5-oxo-1-(1-phenylpropyl)pyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[5-oxo-1-(1-phenylpropyl)pyrrolidin-3-yl] ethanethioate is CCC(c1ccccc1)N1CC(SC(C)=O)CC1=O.
What is the InChIKey of S-[5-oxo-1-(1-phenylpropyl)pyrrolidin-3-yl] ethanethioate?
The InChIKey is IIHDIKLGCSLWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-3-14(12-7-5-4-6-8-12)16-10-13(9-15(16)18)19-11(2)17/h4-8,13-14H,3,9-10H2,1-2H3.
What are the key properties of S-[5-oxo-1-(1-phenylpropyl)pyrrolidin-3-yl] ethanethioate?
S-[5-oxo-1-(1-phenylpropyl)pyrrolidin-3-yl] ethanethioate has a molecular weight of 277.39 g/mol, XLogP of 3.02, 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-phenylpropyl)pyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168704367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).