S-[[1-(1H-indol-6-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C15H16N2O2S — CID 168668742

IUPACS-[[1-(1H-indol-6-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2ccc3cc[nH]c3c2)C1
InChIInChI=1S/C15H16N2O2S/c1-10(18)20-9-11-6-15(19)17(8-11)13-3-2-12-4-5-16-14(12)7-13/h2-5,7,11,16H,6,8-9H2,1H3
InChIKeyJFKDYPUUUJFEBM-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.80
Rot. Bonds3

About S-[[1-(1H-indol-6-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-(1H-indol-6-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168668742) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is S-[[1-(1H-indol-6-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-(1H-indol-6-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168668742
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC NameS-[[1-(1H-indol-6-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2ccc3cc[nH]c3c2)C1
InChIInChI=1S/C15H16N2O2S/c1-10(18)20-9-11-6-15(19)17(8-11)13-3-2-12-4-5-16-14(12)7-13/h2-5,7,11,16H,6,8-9H2,1H3
InChIKeyJFKDYPUUUJFEBM-UHFFFAOYSA-N
XLogP2.80
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668249
S-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667124
S-[[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168668268
S-[[1-(3-bromo-4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668139
S-[[1-(2-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667466
4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzenesulfonic acid
CID 168668269
S-[[1-(3-acetamidophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666389
S-[[5-oxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168666450
S-[[1-[4-(2-hydroxyethoxy)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668263
S-[(5-oxo-1-pyridazin-4-ylpyrrolidin-3-yl)methyl] ethanethioate
CID 168668923
methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoate
CID 168666715
methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168666701

Frequently Asked Questions

What is the IUPAC name of S-[[1-(1H-indol-6-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-(1H-indol-6-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168668742) is S-[[1-(1H-indol-6-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-(1H-indol-6-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-(1H-indol-6-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(c2ccc3cc[nH]c3c2)C1.
What is the InChIKey of S-[[1-(1H-indol-6-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is JFKDYPUUUJFEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-10(18)20-9-11-6-15(19)17(8-11)13-3-2-12-4-5-16-14(12)7-13/h2-5,7,11,16H,6,8-9H2,1H3.
What are the key properties of S-[[1-(1H-indol-6-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-(1H-indol-6-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 288.37 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-(1H-indol-6-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168668742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).