S-[[1-[1-(4-ethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C17H23NO2S — CID 168665992

IUPACS-[[1-[1-(4-ethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCCc1ccc(C(C)N2CC(CSC(C)=O)CC2=O)cc1
InChIInChI=1S/C17H23NO2S/c1-4-14-5-7-16(8-6-14)12(2)18-10-15(9-17(18)20)11-21-13(3)19/h5-8,12,15H,4,9-11H2,1-3H3
InChIKeyNFWAUCWMNFCCDA-UHFFFAOYSA-N
MW305.44 g/mol
LogP3.44
Rot. Bonds5

About S-[[1-[1-(4-ethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-[1-(4-ethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168665992) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is S-[[1-[1-(4-ethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-[1-(4-ethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168665992
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC NameS-[[1-[1-(4-ethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCCc1ccc(C(C)N2CC(CSC(C)=O)CC2=O)cc1
InChIInChI=1S/C17H23NO2S/c1-4-14-5-7-16(8-6-14)12(2)18-10-15(9-17(18)20)11-21-13(3)19/h5-8,12,15H,4,9-11H2,1-3H3
InChIKeyNFWAUCWMNFCCDA-UHFFFAOYSA-N
XLogP3.44
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 53.44
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
4-(azidomethyl)-1-[1-(4-ethylphenyl)ethyl]pyrrolidin-2-one
CID 168655595
S-[[1-[1-(2,4-difluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168665911
[1-[1-(4-ethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672553
S-[[1-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168665917
S-[[5-oxo-1-(4-phenylbutan-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168665881
S-[[1-[(1S)-1-naphthalen-1-ylethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666024
S-[[1-[(2R)-4-hydroxybutan-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666028
4-ethenyl-1-[1-(4-ethylphenyl)ethyl]pyrrolidin-2-one
CID 168683642
(2S)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-hydroxyphenyl)propanoic acid
CID 168666168
S-[[1-[cyclopentyl-(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666056
S-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667330

Frequently Asked Questions

What is the IUPAC name of S-[[1-[1-(4-ethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-[1-(4-ethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168665992) is S-[[1-[1-(4-ethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-[1-(4-ethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-[1-(4-ethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CCc1ccc(C(C)N2CC(CSC(C)=O)CC2=O)cc1.
What is the InChIKey of S-[[1-[1-(4-ethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is NFWAUCWMNFCCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-4-14-5-7-16(8-6-14)12(2)18-10-15(9-17(18)20)11-21-13(3)19/h5-8,12,15H,4,9-11H2,1-3H3.
What are the key properties of S-[[1-[1-(4-ethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-[1-(4-ethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 305.44 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-[1-(4-ethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168665992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).