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

C12H12BrNO3S — CID 168707198

IUPACS-[1-(3-bromo-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cccc(Br)c2O)C1
InChIInChI=1S/C12H12BrNO3S/c1-7(15)18-8-5-11(16)14(6-8)10-4-2-3-9(13)12(10)17/h2-4,8,17H,5-6H2,1H3
InChIKeyWZCQAWJXBXDEBG-UHFFFAOYSA-N
MW330.20 g/mol
LogP2.54
Rot. Bonds2

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

S-[1-(3-bromo-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168707198) has the molecular formula C12H12BrNO3S and a molecular weight of 330.20 g/mol. Its IUPAC name is S-[1-(3-bromo-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(3-bromo-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168707198
Molecular FormulaC12H12BrNO3S
Molecular Weight330.20 g/mol
Exact Mass328.97
IUPAC NameS-[1-(3-bromo-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cccc(Br)c2O)C1
InChIInChI=1S/C12H12BrNO3S/c1-7(15)18-8-5-11(16)14(6-8)10-4-2-3-9(13)12(10)17/h2-4,8,17H,5-6H2,1H3
InChIKeyWZCQAWJXBXDEBG-UHFFFAOYSA-N
XLogP2.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[1-(2-bromo-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706785
S-[1-(2-bromo-4-methylsulfonylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705367
S-[1-(3,4-dibromophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706542
S-[1-[2-(dimethylamino)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705025
S-[1-(2-morpholin-4-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706835
S-[1-(2-amino-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707292
S-[1-(5-bromo-2,4-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706365
S-[1-(2-fluoro-3-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705286
S-(5-oxo-1-quinolin-8-ylpyrrolidin-3-yl) ethanethioate
CID 168707029
S-[1-(1H-indol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707276
S-[1-(4-bromo-3-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706734
S-[1-(4-bromo-2-formylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706533

Frequently Asked Questions

What is the IUPAC name of S-[1-(3-bromo-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(3-bromo-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168707198) is S-[1-(3-bromo-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(3-bromo-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(3-bromo-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2cccc(Br)c2O)C1.
What is the InChIKey of S-[1-(3-bromo-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is WZCQAWJXBXDEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3S/c1-7(15)18-8-5-11(16)14(6-8)10-4-2-3-9(13)12(10)17/h2-4,8,17H,5-6H2,1H3.
What are the key properties of S-[1-(3-bromo-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(3-bromo-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 330.20 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(3-bromo-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168707198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).