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

C14H17NO2S — CID 168667124

IUPACS-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2ccc(C)cc2)C1
InChIInChI=1S/C14H17NO2S/c1-10-3-5-13(6-4-10)15-8-12(7-14(15)17)9-18-11(2)16/h3-6,12H,7-9H2,1-2H3
InChIKeyTXHIPKMCRDJLFU-UHFFFAOYSA-N
MW263.36 g/mol
LogP2.63
Rot. Bonds3

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

S-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168667124) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is S-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168667124
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC NameS-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2ccc(C)cc2)C1
InChIInChI=1S/C14H17NO2S/c1-10-3-5-13(6-4-10)15-8-12(7-14(15)17)9-18-11(2)16/h3-6,12H,7-9H2,1-2H3
InChIKeyTXHIPKMCRDJLFU-UHFFFAOYSA-N
XLogP2.63
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.63
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-(4-sulfanylphenyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168668268
S-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668249
4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzenesulfonic acid
CID 168668269
methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168666701
S-[[1-[4-(2-methylsulfanylethyl)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666968
S-[[1-[4-(2-hydroxyethoxy)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668263
S-[[5-oxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168666450
propan-2-yl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168666331
S-[(5-oxo-1-pyridazin-4-ylpyrrolidin-3-yl)methyl] ethanethioate
CID 168668923
S-[[1-(6-bromo-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668273
S-[[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate
CID 168668762
S-[[1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668930

Frequently Asked Questions

What is the IUPAC name of S-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168667124) is S-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(c2ccc(C)cc2)C1.
What is the InChIKey of S-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is TXHIPKMCRDJLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-10-3-5-13(6-4-10)15-8-12(7-14(15)17)9-18-11(2)16/h3-6,12H,7-9H2,1-2H3.
What are the key properties of S-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 263.36 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168667124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).