S-[[1-[(1S)-1-naphthalen-1-ylethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C19H21NO2S — CID 168666024

IUPACS-[[1-[(1S)-1-naphthalen-1-ylethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N([C@@H](C)c2cccc3ccccc23)C1
InChIInChI=1S/C19H21NO2S/c1-13(17-9-5-7-16-6-3-4-8-18(16)17)20-11-15(10-19(20)22)12-23-14(2)21/h3-9,13,15H,10-12H2,1-2H3/t13-,15?/m0/s1
InChIKeyULLKPPUTZAMKFS-CFMCSPIPSA-N
MW327.45 g/mol
LogP4.03
Rot. Bonds4

About S-[[1-[(1S)-1-naphthalen-1-ylethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-[(1S)-1-naphthalen-1-ylethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168666024) has the molecular formula C19H21NO2S and a molecular weight of 327.45 g/mol. Its IUPAC name is S-[[1-[(1S)-1-naphthalen-1-ylethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-[(1S)-1-naphthalen-1-ylethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168666024
Molecular FormulaC19H21NO2S
Molecular Weight327.45 g/mol
Exact Mass327.13
IUPAC NameS-[[1-[(1S)-1-naphthalen-1-ylethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N([C@@H](C)c2cccc3ccccc23)C1
InChIInChI=1S/C19H21NO2S/c1-13(17-9-5-7-16-6-3-4-8-18(16)17)20-11-15(10-19(20)22)12-23-14(2)21/h3-9,13,15H,10-12H2,1-2H3/t13-,15?/m0/s1
InChIKeyULLKPPUTZAMKFS-CFMCSPIPSA-N
XLogP4.03
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 54.03
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-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168665917
S-[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168665932
1-(1-naphthalen-1-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669260
4-(aminomethyl)-1-(1-naphthalen-1-ylethyl)pyrrolidin-2-one
CID 168658813
S-[[1-[1-(2,4-difluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168665911
S-[[5-oxo-1-(4-phenylbutan-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168665881
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-(2-methylphenyl)acetic acid
CID 168666029
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
2-[1-(1-naphthalen-1-ylethyl)azetidin-3-yl]acetic acid
CID 65069244
S-[[1-(2,2-diphenylethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667531
1-[(1R)-1-naphthalen-1-ylethyl]pyrrolidin-2-one
CID 162354731

Frequently Asked Questions

What is the IUPAC name of S-[[1-[(1S)-1-naphthalen-1-ylethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-[(1S)-1-naphthalen-1-ylethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168666024) is S-[[1-[(1S)-1-naphthalen-1-ylethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-[(1S)-1-naphthalen-1-ylethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-[(1S)-1-naphthalen-1-ylethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N([C@@H](C)c2cccc3ccccc23)C1.
What is the InChIKey of S-[[1-[(1S)-1-naphthalen-1-ylethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is ULLKPPUTZAMKFS-CFMCSPIPSA-N. The full InChI is InChI=1S/C19H21NO2S/c1-13(17-9-5-7-16-6-3-4-8-18(16)17)20-11-15(10-19(20)22)12-23-14(2)21/h3-9,13,15H,10-12H2,1-2H3/t13-,15?/m0/s1.
What are the key properties of S-[[1-[(1S)-1-naphthalen-1-ylethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-[(1S)-1-naphthalen-1-ylethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 327.45 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-[(1S)-1-naphthalen-1-ylethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168666024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).