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

C14H18N2O2S — CID 168704368

IUPACS-[5-oxo-1-(1-pyridin-3-ylpropyl)pyrrolidin-3-yl] ethanethioate
SMILESCCC(c1cccnc1)N1CC(SC(C)=O)CC1=O
InChIInChI=1S/C14H18N2O2S/c1-3-13(11-5-4-6-15-8-11)16-9-12(7-14(16)18)19-10(2)17/h4-6,8,12-13H,3,7,9H2,1-2H3
InChIKeyZKGHYCMEWPPCAL-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.41
Rot. Bonds4

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

S-[5-oxo-1-(1-pyridin-3-ylpropyl)pyrrolidin-3-yl] ethanethioate (PubChem CID 168704368) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is S-[5-oxo-1-(1-pyridin-3-ylpropyl)pyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[5-oxo-1-(1-pyridin-3-ylpropyl)pyrrolidin-3-yl] ethanethioate
PubChem CID168704368
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC NameS-[5-oxo-1-(1-pyridin-3-ylpropyl)pyrrolidin-3-yl] ethanethioate
SMILESCCC(c1cccnc1)N1CC(SC(C)=O)CC1=O
InChIInChI=1S/C14H18N2O2S/c1-3-13(11-5-4-6-15-8-11)16-9-12(7-14(16)18)19-10(2)17/h4-6,8,12-13H,3,7,9H2,1-2H3
InChIKeyZKGHYCMEWPPCAL-UHFFFAOYSA-N
XLogP2.41
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-1-(1-pyridin-3-ylpropyl)pyrrolidin-2-one
CID 168701544
4-(bromomethyl)-1-(1-pyridin-3-ylpropyl)pyrrolidin-2-one
CID 168503296
S-[5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl] ethanethioate
CID 168704432
S-[1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704315
S-(1-octan-2-yl-5-oxopyrrolidin-3-yl) ethanethioate
CID 168704381
4-chloro-1-(1-pyridin-3-ylethyl)pyrrolidin-2-one
CID 168686908
S-[1-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705858
(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid
CID 168704574
2-pyridin-3-ylpropanoic acid;S-[1-(3-pyridin-3-ylpropanoyl)azetidin-3-yl] ethanethioate
CID 162190949
2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid
CID 168704266
3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4,4-dimethylpentanoic acid
CID 168704236
S-[1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706917

Frequently Asked Questions

What is the IUPAC name of S-[5-oxo-1-(1-pyridin-3-ylpropyl)pyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[5-oxo-1-(1-pyridin-3-ylpropyl)pyrrolidin-3-yl] ethanethioate (CID 168704368) is S-[5-oxo-1-(1-pyridin-3-ylpropyl)pyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[5-oxo-1-(1-pyridin-3-ylpropyl)pyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[5-oxo-1-(1-pyridin-3-ylpropyl)pyrrolidin-3-yl] ethanethioate is CCC(c1cccnc1)N1CC(SC(C)=O)CC1=O.
What is the InChIKey of S-[5-oxo-1-(1-pyridin-3-ylpropyl)pyrrolidin-3-yl] ethanethioate?
The InChIKey is ZKGHYCMEWPPCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-3-13(11-5-4-6-15-8-11)16-9-12(7-14(16)18)19-10(2)17/h4-6,8,12-13H,3,7,9H2,1-2H3.
What are the key properties of S-[5-oxo-1-(1-pyridin-3-ylpropyl)pyrrolidin-3-yl] ethanethioate?
S-[5-oxo-1-(1-pyridin-3-ylpropyl)pyrrolidin-3-yl] ethanethioate has a molecular weight of 278.38 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-oxo-1-(1-pyridin-3-ylpropyl)pyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168704368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).