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

C13H14BrNO4S2 — CID 168705367

IUPACS-[1-(2-bromo-4-methylsulfonylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccc(S(C)(=O)=O)cc2Br)C1
InChIInChI=1S/C13H14BrNO4S2/c1-8(16)20-9-5-13(17)15(7-9)12-4-3-10(6-11(12)14)21(2,18)19/h3-4,6,9H,5,7H2,1-2H3
InChIKeyWPWLUQQKUYTQKT-UHFFFAOYSA-N
MW392.30 g/mol
LogP2.24
Rot. Bonds3

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

S-[1-(2-bromo-4-methylsulfonylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168705367) has the molecular formula C13H14BrNO4S2 and a molecular weight of 392.30 g/mol. Its IUPAC name is S-[1-(2-bromo-4-methylsulfonylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(2-bromo-4-methylsulfonylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168705367
Molecular FormulaC13H14BrNO4S2
Molecular Weight392.30 g/mol
Exact Mass390.95
IUPAC NameS-[1-(2-bromo-4-methylsulfonylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccc(S(C)(=O)=O)cc2Br)C1
InChIInChI=1S/C13H14BrNO4S2/c1-8(16)20-9-5-13(17)15(7-9)12-4-3-10(6-11(12)14)21(2,18)19/h3-4,6,9H,5,7H2,1-2H3
InChIKeyWPWLUQQKUYTQKT-UHFFFAOYSA-N
XLogP2.24
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
4-amino-1-(2-bromo-4-methylsulfonylphenyl)pyrrolidin-2-one
CID 168699646
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
S-[1-(2-chloro-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706787
S-[1-(2-fluoro-4-hydroxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706794
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

Frequently Asked Questions

What is the IUPAC name of S-[1-(2-bromo-4-methylsulfonylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(2-bromo-4-methylsulfonylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168705367) is S-[1-(2-bromo-4-methylsulfonylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(2-bromo-4-methylsulfonylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(2-bromo-4-methylsulfonylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2ccc(S(C)(=O)=O)cc2Br)C1.
What is the InChIKey of S-[1-(2-bromo-4-methylsulfonylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is WPWLUQQKUYTQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO4S2/c1-8(16)20-9-5-13(17)15(7-9)12-4-3-10(6-11(12)14)21(2,18)19/h3-4,6,9H,5,7H2,1-2H3.
What are the key properties of S-[1-(2-bromo-4-methylsulfonylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(2-bromo-4-methylsulfonylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 392.30 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(2-bromo-4-methylsulfonylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168705367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).