S-[[1-[cyclopentyl-(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C19H24FNO2S — CID 168666056

IUPACS-[[1-[cyclopentyl-(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(C(c2ccc(F)cc2)C2CCCC2)C1
InChIInChI=1S/C19H24FNO2S/c1-13(22)24-12-14-10-18(23)21(11-14)19(15-4-2-3-5-15)16-6-8-17(20)9-7-16/h6-9,14-15,19H,2-5,10-12H2,1H3
InChIKeyGHWFATHOUWRQSE-UHFFFAOYSA-N
MW349.47 g/mol
LogP4.19
Rot. Bonds5

About S-[[1-[cyclopentyl-(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-[cyclopentyl-(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168666056) has the molecular formula C19H24FNO2S and a molecular weight of 349.47 g/mol. Its IUPAC name is S-[[1-[cyclopentyl-(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-[cyclopentyl-(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168666056
Molecular FormulaC19H24FNO2S
Molecular Weight349.47 g/mol
Exact Mass349.15
IUPAC NameS-[[1-[cyclopentyl-(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(C(c2ccc(F)cc2)C2CCCC2)C1
InChIInChI=1S/C19H24FNO2S/c1-13(22)24-12-14-10-18(23)21(11-14)19(15-4-2-3-5-15)16-6-8-17(20)9-7-16/h6-9,14-15,19H,2-5,10-12H2,1H3
InChIKeyGHWFATHOUWRQSE-UHFFFAOYSA-N
XLogP4.19
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 54.19
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

4-(azidomethyl)-1-[cyclopentyl-(4-fluorophenyl)methyl]pyrrolidin-2-one
CID 168655659
S-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668249
S-[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168665932
S-[[1-[1-(4-ethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168665992
S-[[1-[(2R)-4-hydroxybutan-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666028
S-[[5-oxo-1-(4-phenylbutan-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168665881
S-[[1-(5-fluoro-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668104
S-[[1-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168665917
(2R)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]hexanedioic acid
CID 168666180
S-[[1-[(1S)-1-naphthalen-1-ylethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666024
(2S)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-hydroxyphenyl)propanoic acid
CID 168666168
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-(2-methylphenyl)acetic acid
CID 168666029

Frequently Asked Questions

What is the IUPAC name of S-[[1-[cyclopentyl-(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-[cyclopentyl-(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168666056) is S-[[1-[cyclopentyl-(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-[cyclopentyl-(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-[cyclopentyl-(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(C(c2ccc(F)cc2)C2CCCC2)C1.
What is the InChIKey of S-[[1-[cyclopentyl-(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is GHWFATHOUWRQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FNO2S/c1-13(22)24-12-14-10-18(23)21(11-14)19(15-4-2-3-5-15)16-6-8-17(20)9-7-16/h6-9,14-15,19H,2-5,10-12H2,1H3.
What are the key properties of S-[[1-[cyclopentyl-(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-[cyclopentyl-(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 349.47 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-[cyclopentyl-(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168666056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).