S-[1-(5,6-dibromo-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate

C11H10Br2N2O2S — CID 168706709

IUPACS-[1-(5,6-dibromo-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cnc(Br)c(Br)c2)C1
InChIInChI=1S/C11H10Br2N2O2S/c1-6(16)18-8-3-10(17)15(5-8)7-2-9(12)11(13)14-4-7/h2,4,8H,3,5H2,1H3
InChIKeyMIGZKGGZDIZEAO-UHFFFAOYSA-N
MW394.09 g/mol
LogP2.99
Rot. Bonds2

About S-[1-(5,6-dibromo-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-(5,6-dibromo-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168706709) has the molecular formula C11H10Br2N2O2S and a molecular weight of 394.09 g/mol. Its IUPAC name is S-[1-(5,6-dibromo-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(5,6-dibromo-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168706709
Molecular FormulaC11H10Br2N2O2S
Molecular Weight394.09 g/mol
Exact Mass391.88
IUPAC NameS-[1-(5,6-dibromo-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cnc(Br)c(Br)c2)C1
InChIInChI=1S/C11H10Br2N2O2S/c1-6(16)18-8-3-10(17)15(5-8)7-2-9(12)11(13)14-4-7/h2,4,8H,3,5H2,1H3
InChIKeyMIGZKGGZDIZEAO-UHFFFAOYSA-N
XLogP2.99
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.09
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[1-(3,4-dibromophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706542
S-[1-(3-bromo-4-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705268
S-(5-oxo-1-pyrimidin-5-ylpyrrolidin-3-yl) ethanethioate
CID 168707325
S-[1-(5-bromo-4-chloro-2-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706903
S-[1-(4-bromo-3,5-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706717
S-[1-(5-bromopyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706952
S-[1-(2,6-dichloro-4-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707114
S-[1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707095
S-[1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706917
S-[1-(5-bromo-2,4-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706365
S-[1-(2-bromo-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706785
S-[5-oxo-1-(6-oxo-1-phenylpyridazin-4-yl)pyrrolidin-3-yl] ethanethioate
CID 168705887

Frequently Asked Questions

What is the IUPAC name of S-[1-(5,6-dibromo-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(5,6-dibromo-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168706709) is S-[1-(5,6-dibromo-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(5,6-dibromo-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(5,6-dibromo-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2cnc(Br)c(Br)c2)C1.
What is the InChIKey of S-[1-(5,6-dibromo-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is MIGZKGGZDIZEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br2N2O2S/c1-6(16)18-8-3-10(17)15(5-8)7-2-9(12)11(13)14-4-7/h2,4,8H,3,5H2,1H3.
What are the key properties of S-[1-(5,6-dibromo-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(5,6-dibromo-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 394.09 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(5,6-dibromo-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168706709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).