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

C13H13BrClNO2S — CID 168668139

IUPACS-[[1-(3-bromo-4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2ccc(Cl)c(Br)c2)C1
InChIInChI=1S/C13H13BrClNO2S/c1-8(17)19-7-9-4-13(18)16(6-9)10-2-3-12(15)11(14)5-10/h2-3,5,9H,4,6-7H2,1H3
InChIKeyYRJXGOJJIKZHRS-UHFFFAOYSA-N
MW362.68 g/mol
LogP3.74
Rot. Bonds3

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

S-[[1-(3-bromo-4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168668139) has the molecular formula C13H13BrClNO2S and a molecular weight of 362.68 g/mol. Its IUPAC name is S-[[1-(3-bromo-4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-(3-bromo-4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168668139
Molecular FormulaC13H13BrClNO2S
Molecular Weight362.68 g/mol
Exact Mass360.95
IUPAC NameS-[[1-(3-bromo-4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2ccc(Cl)c(Br)c2)C1
InChIInChI=1S/C13H13BrClNO2S/c1-8(17)19-7-9-4-13(18)16(6-9)10-2-3-12(15)11(14)5-10/h2-3,5,9H,4,6-7H2,1H3
InChIKeyYRJXGOJJIKZHRS-UHFFFAOYSA-N
XLogP3.74
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.68
LogP ≤ 53.74
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-(4-chloro-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668202
S-[[1-(2-bromo-4,6-dichlorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667942
S-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667124
S-[[1-(6-bromo-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668273
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
S-[[1-(2,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668360
S-[[1-(1H-indol-6-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668742
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-pyridazin-4-ylpyrrolidin-3-yl)methyl] ethanethioate
CID 168668923
methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoate
CID 168666715

Frequently Asked Questions

What is the IUPAC name of S-[[1-(3-bromo-4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-(3-bromo-4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168668139) is S-[[1-(3-bromo-4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-(3-bromo-4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-(3-bromo-4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(c2ccc(Cl)c(Br)c2)C1.
What is the InChIKey of S-[[1-(3-bromo-4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is YRJXGOJJIKZHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNO2S/c1-8(17)19-7-9-4-13(18)16(6-9)10-2-3-12(15)11(14)5-10/h2-3,5,9H,4,6-7H2,1H3.
What are the key properties of S-[[1-(3-bromo-4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-(3-bromo-4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 362.68 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-(3-bromo-4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168668139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).