S-[5-oxo-1-(4-propanoylphenyl)pyrrolidin-3-yl] ethanethioate

C15H17NO3S — CID 168704828

IUPACS-[5-oxo-1-(4-propanoylphenyl)pyrrolidin-3-yl] ethanethioate
SMILESCCC(=O)c1ccc(N2CC(SC(C)=O)CC2=O)cc1
InChIInChI=1S/C15H17NO3S/c1-3-14(18)11-4-6-12(7-5-11)16-9-13(8-15(16)19)20-10(2)17/h4-7,13H,3,8-9H2,1-2H3
InChIKeyXFBJOHYWVSLQNA-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.66
Rot. Bonds4

About S-[5-oxo-1-(4-propanoylphenyl)pyrrolidin-3-yl] ethanethioate

S-[5-oxo-1-(4-propanoylphenyl)pyrrolidin-3-yl] ethanethioate (PubChem CID 168704828) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is S-[5-oxo-1-(4-propanoylphenyl)pyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[5-oxo-1-(4-propanoylphenyl)pyrrolidin-3-yl] ethanethioate
PubChem CID168704828
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC NameS-[5-oxo-1-(4-propanoylphenyl)pyrrolidin-3-yl] ethanethioate
SMILESCCC(=O)c1ccc(N2CC(SC(C)=O)CC2=O)cc1
InChIInChI=1S/C15H17NO3S/c1-3-14(18)11-4-6-12(7-5-11)16-9-13(8-15(16)19)20-10(2)17/h4-7,13H,3,8-9H2,1-2H3
InChIKeyXFBJOHYWVSLQNA-UHFFFAOYSA-N
XLogP2.66
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.66
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

S-[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl] ethanethioate
CID 168706673
butyl 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)benzoate
CID 168704840
S-[1-(4-butan-2-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704355
S-[5-oxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl] ethanethioate
CID 168704752
S-[1-(4-benzylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707172
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
S-[1-(3-hydroxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705579
S-[1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707092
S-[5-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl] ethanethioate
CID 168707093
S-[1-(3-chloro-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706578

Frequently Asked Questions

What is the IUPAC name of S-[5-oxo-1-(4-propanoylphenyl)pyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[5-oxo-1-(4-propanoylphenyl)pyrrolidin-3-yl] ethanethioate (CID 168704828) is S-[5-oxo-1-(4-propanoylphenyl)pyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[5-oxo-1-(4-propanoylphenyl)pyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[5-oxo-1-(4-propanoylphenyl)pyrrolidin-3-yl] ethanethioate is CCC(=O)c1ccc(N2CC(SC(C)=O)CC2=O)cc1.
What is the InChIKey of S-[5-oxo-1-(4-propanoylphenyl)pyrrolidin-3-yl] ethanethioate?
The InChIKey is XFBJOHYWVSLQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-3-14(18)11-4-6-12(7-5-11)16-9-13(8-15(16)19)20-10(2)17/h4-7,13H,3,8-9H2,1-2H3.
What are the key properties of S-[5-oxo-1-(4-propanoylphenyl)pyrrolidin-3-yl] ethanethioate?
S-[5-oxo-1-(4-propanoylphenyl)pyrrolidin-3-yl] ethanethioate has a molecular weight of 291.37 g/mol, XLogP of 2.66, 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-(4-propanoylphenyl)pyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168704828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).