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

C12H12BrClN2O2S — CID 168668911

IUPACS-[[1-(5-bromo-4-chloro-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2cncc(Br)c2Cl)C1
InChIInChI=1S/C12H12BrClN2O2S/c1-7(17)19-6-8-2-11(18)16(5-8)10-4-15-3-9(13)12(10)14/h3-4,8H,2,5-6H2,1H3
InChIKeyGAFNACYLEJZHJV-UHFFFAOYSA-N
MW363.66 g/mol
LogP3.13
Rot. Bonds3

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

S-[[1-(5-bromo-4-chloro-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168668911) has the molecular formula C12H12BrClN2O2S and a molecular weight of 363.66 g/mol. Its IUPAC name is S-[[1-(5-bromo-4-chloro-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-(5-bromo-4-chloro-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168668911
Molecular FormulaC12H12BrClN2O2S
Molecular Weight363.66 g/mol
Exact Mass361.95
IUPAC NameS-[[1-(5-bromo-4-chloro-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2cncc(Br)c2Cl)C1
InChIInChI=1S/C12H12BrClN2O2S/c1-7(17)19-6-8-2-11(18)16(5-8)10-4-15-3-9(13)12(10)14/h3-4,8H,2,5-6H2,1H3
InChIKeyGAFNACYLEJZHJV-UHFFFAOYSA-N
XLogP3.13
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.66
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-[[1-(5-bromo-4-chloro-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate with MolForge

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Related Compounds

S-[[1-(4-bromo-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668471
S-[[1-(3,5-diamino-4-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668918
S-[[1-(5-bromoisoquinolin-8-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668048
S-[[1-(5-bromo-4-oxo-1H-pyridin-3-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668914
S-[[1-(2-bromo-4,5-difluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668062
S-[[1-(2,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668360
S-[[1-(3-bromo-4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668139
S-[[1-(3-amino-2,5-dibromo-4-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667892
S-[[1-(2-bromo-4,6-dichlorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667942
S-[[1-(6-bromo-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668273
S-[[1-(5-chloropyrazin-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668505
S-[[5-oxo-1-(1,3,5-triazin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168669065

Frequently Asked Questions

What is the IUPAC name of S-[[1-(5-bromo-4-chloro-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-(5-bromo-4-chloro-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168668911) is S-[[1-(5-bromo-4-chloro-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-(5-bromo-4-chloro-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-(5-bromo-4-chloro-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(c2cncc(Br)c2Cl)C1.
What is the InChIKey of S-[[1-(5-bromo-4-chloro-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is GAFNACYLEJZHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O2S/c1-7(17)19-6-8-2-11(18)16(5-8)10-4-15-3-9(13)12(10)14/h3-4,8H,2,5-6H2,1H3.
What are the key properties of S-[[1-(5-bromo-4-chloro-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-(5-bromo-4-chloro-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 363.66 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-(5-bromo-4-chloro-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168668911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).