S-[[5-oxo-1-(4-phenylbutan-2-yl)pyrrolidin-3-yl]methyl] ethanethioate

C17H23NO2S — CID 168665881

IUPACS-[[5-oxo-1-(4-phenylbutan-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(C(C)CCc2ccccc2)C1
InChIInChI=1S/C17H23NO2S/c1-13(8-9-15-6-4-3-5-7-15)18-11-16(10-17(18)20)12-21-14(2)19/h3-7,13,16H,8-12H2,1-2H3
InChIKeyFOJFHCAOAUEHGV-UHFFFAOYSA-N
MW305.44 g/mol
LogP3.14
Rot. Bonds6

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

S-[[5-oxo-1-(4-phenylbutan-2-yl)pyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168665881) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is S-[[5-oxo-1-(4-phenylbutan-2-yl)pyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[5-oxo-1-(4-phenylbutan-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168665881
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC NameS-[[5-oxo-1-(4-phenylbutan-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(C(C)CCc2ccccc2)C1
InChIInChI=1S/C17H23NO2S/c1-13(8-9-15-6-4-3-5-7-15)18-11-16(10-17(18)20)12-21-14(2)19/h3-7,13,16H,8-12H2,1-2H3
InChIKeyFOJFHCAOAUEHGV-UHFFFAOYSA-N
XLogP3.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 53.14
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-phenylethyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168665932
S-[[1-[(2R)-4-hydroxybutan-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666028
S-[[1-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168665917
S-[[1-[(1S)-1-naphthalen-1-ylethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666024
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-(2-methylphenyl)acetic acid
CID 168666029
[5-oxo-1-(4-phenylbutan-2-yl)pyrrolidin-3-yl]methanesulfonamide
CID 168680206
S-[[1-[1-(4-ethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168665992
S-[[1-[5-(diethylamino)pentan-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168665979
(2S)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-hydroxyphenyl)propanoic acid
CID 168666168
S-[[1-(2,2-diphenylethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667531
S-[[1-[1-(2,4-difluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168665911
S-[[1-[4-(2-methylsulfanylethyl)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666968

Frequently Asked Questions

What is the IUPAC name of S-[[5-oxo-1-(4-phenylbutan-2-yl)pyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[5-oxo-1-(4-phenylbutan-2-yl)pyrrolidin-3-yl]methyl] ethanethioate (CID 168665881) is S-[[5-oxo-1-(4-phenylbutan-2-yl)pyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[5-oxo-1-(4-phenylbutan-2-yl)pyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[5-oxo-1-(4-phenylbutan-2-yl)pyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(C(C)CCc2ccccc2)C1.
What is the InChIKey of S-[[5-oxo-1-(4-phenylbutan-2-yl)pyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is FOJFHCAOAUEHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-13(8-9-15-6-4-3-5-7-15)18-11-16(10-17(18)20)12-21-14(2)19/h3-7,13,16H,8-12H2,1-2H3.
What are the key properties of S-[[5-oxo-1-(4-phenylbutan-2-yl)pyrrolidin-3-yl]methyl] ethanethioate?
S-[[5-oxo-1-(4-phenylbutan-2-yl)pyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 305.44 g/mol, XLogP of 3.14, 6 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-phenylbutan-2-yl)pyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168665881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).