S-[1-(2-bromo-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate

C12H11BrINO2S — CID 168706785

IUPACS-[1-(2-bromo-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccc(I)cc2Br)C1
InChIInChI=1S/C12H11BrINO2S/c1-7(16)18-9-5-12(17)15(6-9)11-3-2-8(14)4-10(11)13/h2-4,9H,5-6H2,1H3
InChIKeyRSIWNBXFBAAWIP-UHFFFAOYSA-N
MW440.10 g/mol
LogP3.44
Rot. Bonds2

About S-[1-(2-bromo-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-(2-bromo-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168706785) has the molecular formula C12H11BrINO2S and a molecular weight of 440.10 g/mol. Its IUPAC name is S-[1-(2-bromo-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(2-bromo-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168706785
Molecular FormulaC12H11BrINO2S
Molecular Weight440.10 g/mol
Exact Mass438.87
IUPAC NameS-[1-(2-bromo-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccc(I)cc2Br)C1
InChIInChI=1S/C12H11BrINO2S/c1-7(16)18-9-5-12(17)15(6-9)11-3-2-8(14)4-10(11)13/h2-4,9H,5-6H2,1H3
InChIKeyRSIWNBXFBAAWIP-UHFFFAOYSA-N
XLogP3.44
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.10
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-[1-(2-bromo-4-iodophenyl)-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-(2-chloro-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706787
S-[1-(2-amino-5-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706789
S-[1-(2-bromo-4-methylsulfonylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705367
S-[1-(5-iodo-2-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705267
1-(2-bromo-4-iodophenyl)-4-hydroxypyrrolidin-2-one
CID 168703521
S-[1-(3-bromo-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707198
S-[1-(4-bromo-2-formylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706533
S-[1-(3,4-dibromophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706542
S-[1-(5-bromo-2,4-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706365
S-[1-(4-bromo-3-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706734
S-[1-(2-hydroxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705521
4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-chlorobenzoic acid
CID 168706756

Frequently Asked Questions

What is the IUPAC name of S-[1-(2-bromo-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(2-bromo-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168706785) is S-[1-(2-bromo-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(2-bromo-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(2-bromo-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2ccc(I)cc2Br)C1.
What is the InChIKey of S-[1-(2-bromo-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is RSIWNBXFBAAWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrINO2S/c1-7(16)18-9-5-12(17)15(6-9)11-3-2-8(14)4-10(11)13/h2-4,9H,5-6H2,1H3.
What are the key properties of S-[1-(2-bromo-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(2-bromo-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 440.10 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(2-bromo-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168706785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).