S-[1-(3,4-dibromophenyl)-5-oxopyrrolidin-3-yl] ethanethioate

C12H11Br2NO2S — CID 168706542

IUPACS-[1-(3,4-dibromophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccc(Br)c(Br)c2)C1
InChIInChI=1S/C12H11Br2NO2S/c1-7(16)18-9-5-12(17)15(6-9)8-2-3-10(13)11(14)4-8/h2-4,9H,5-6H2,1H3
InChIKeyJOCAILYAZPVVKH-UHFFFAOYSA-N
MW393.10 g/mol
LogP3.60
Rot. Bonds2

About S-[1-(3,4-dibromophenyl)-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-(3,4-dibromophenyl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168706542) has the molecular formula C12H11Br2NO2S and a molecular weight of 393.10 g/mol. Its IUPAC name is S-[1-(3,4-dibromophenyl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(3,4-dibromophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168706542
Molecular FormulaC12H11Br2NO2S
Molecular Weight393.10 g/mol
Exact Mass390.89
IUPAC NameS-[1-(3,4-dibromophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccc(Br)c(Br)c2)C1
InChIInChI=1S/C12H11Br2NO2S/c1-7(16)18-9-5-12(17)15(6-9)8-2-3-10(13)11(14)4-8/h2-4,9H,5-6H2,1H3
InChIKeyJOCAILYAZPVVKH-UHFFFAOYSA-N
XLogP3.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.10
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-[1-(3,4-dibromophenyl)-5-oxopyrrolidin-3-yl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-[1-(3-bromo-4-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705268
S-[1-(4-bromo-3-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706605
methyl 5-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-bromobenzoate
CID 168705088
S-[1-(5,6-dibromo-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706709
S-[5-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl] ethanethioate
CID 168707093
S-[1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707092
S-[1-(3-hydroxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705579
S-[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl] ethanethioate
CID 168706673
S-[1-(3-chloro-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706578
S-[1-(4-bromo-3,5-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706717
S-[1-(2-bromo-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706785
S-[1-[4-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705492

Frequently Asked Questions

What is the IUPAC name of S-[1-(3,4-dibromophenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(3,4-dibromophenyl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168706542) is S-[1-(3,4-dibromophenyl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(3,4-dibromophenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(3,4-dibromophenyl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2ccc(Br)c(Br)c2)C1.
What is the InChIKey of S-[1-(3,4-dibromophenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is JOCAILYAZPVVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Br2NO2S/c1-7(16)18-9-5-12(17)15(6-9)8-2-3-10(13)11(14)4-8/h2-4,9H,5-6H2,1H3.
What are the key properties of S-[1-(3,4-dibromophenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(3,4-dibromophenyl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 393.10 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(3,4-dibromophenyl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168706542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).