S-[5-oxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl] ethanethioate

C15H19NO2S — CID 168704752

IUPACS-[5-oxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccc(C(C)C)cc2)C1
InChIInChI=1S/C15H19NO2S/c1-10(2)12-4-6-13(7-5-12)16-9-14(8-15(16)18)19-11(3)17/h4-7,10,14H,8-9H2,1-3H3
InChIKeyGZWMJQCQXBBUEJ-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.19
Rot. Bonds3

About S-[5-oxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl] ethanethioate

S-[5-oxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl] ethanethioate (PubChem CID 168704752) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is S-[5-oxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[5-oxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl] ethanethioate
PubChem CID168704752
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC NameS-[5-oxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccc(C(C)C)cc2)C1
InChIInChI=1S/C15H19NO2S/c1-10(2)12-4-6-13(7-5-12)16-9-14(8-15(16)18)19-11(3)17/h4-7,10,14H,8-9H2,1-3H3
InChIKeyGZWMJQCQXBBUEJ-UHFFFAOYSA-N
XLogP3.19
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.19
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-(4-butan-2-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704355
S-[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl] ethanethioate
CID 168706673
S-[5-oxo-1-(4-propanoylphenyl)pyrrolidin-3-yl] ethanethioate
CID 168704828
S-[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704680
S-[1-(3-chloro-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706578
S-[1-(4-cyclohexylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707158
S-[1-(4-benzylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707172
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-(2,6-dichloro-4-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707114

Frequently Asked Questions

What is the IUPAC name of S-[5-oxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[5-oxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl] ethanethioate (CID 168704752) is S-[5-oxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[5-oxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[5-oxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2ccc(C(C)C)cc2)C1.
What is the InChIKey of S-[5-oxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl] ethanethioate?
The InChIKey is GZWMJQCQXBBUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-10(2)12-4-6-13(7-5-12)16-9-14(8-15(16)18)19-11(3)17/h4-7,10,14H,8-9H2,1-3H3.
What are the key properties of S-[5-oxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl] ethanethioate?
S-[5-oxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl] ethanethioate has a molecular weight of 277.39 g/mol, XLogP of 3.19, 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-(4-propan-2-ylphenyl)pyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168704752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).