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

C13H13BrFNO3S — CID 168705190

IUPACS-[1-(4-bromo-5-fluoro-2-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCOc1cc(Br)c(F)cc1N1CC(SC(C)=O)CC1=O
InChIInChI=1S/C13H13BrFNO3S/c1-7(17)20-8-3-13(18)16(6-8)11-5-10(15)9(14)4-12(11)19-2/h4-5,8H,3,6H2,1-2H3
InChIKeyYLWCERLASGIIPL-UHFFFAOYSA-N
MW362.22 g/mol
LogP2.98
Rot. Bonds3

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

S-[1-(4-bromo-5-fluoro-2-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168705190) has the molecular formula C13H13BrFNO3S and a molecular weight of 362.22 g/mol. Its IUPAC name is S-[1-(4-bromo-5-fluoro-2-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(4-bromo-5-fluoro-2-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168705190
Molecular FormulaC13H13BrFNO3S
Molecular Weight362.22 g/mol
Exact Mass360.98
IUPAC NameS-[1-(4-bromo-5-fluoro-2-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCOc1cc(Br)c(F)cc1N1CC(SC(C)=O)CC1=O
InChIInChI=1S/C13H13BrFNO3S/c1-7(17)20-8-3-13(18)16(6-8)11-5-10(15)9(14)4-12(11)19-2/h4-5,8H,3,6H2,1-2H3
InChIKeyYLWCERLASGIIPL-UHFFFAOYSA-N
XLogP2.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[1-(5-bromo-2,4-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706365
S-[1-(3-bromo-4-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705268
S-[1-(5-iodo-2-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705267
S-[1-(5-chloro-2-methoxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705462
S-[1-(2-fluoro-3-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705286
1-(4-bromo-5-fluoro-2-methoxyphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717353
S-[1-(4-bromo-2,6-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706382
S-[1-(4-bromo-3,5-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706717
S-[1-(2,5-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706507
S-[1-[4-bromo-2-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706730
S-[1-(2-bromo-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706785
methyl 1-(4,5-difluoro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693402

Frequently Asked Questions

What is the IUPAC name of S-[1-(4-bromo-5-fluoro-2-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(4-bromo-5-fluoro-2-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168705190) is S-[1-(4-bromo-5-fluoro-2-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(4-bromo-5-fluoro-2-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(4-bromo-5-fluoro-2-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate is COc1cc(Br)c(F)cc1N1CC(SC(C)=O)CC1=O.
What is the InChIKey of S-[1-(4-bromo-5-fluoro-2-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is YLWCERLASGIIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO3S/c1-7(17)20-8-3-13(18)16(6-8)11-5-10(15)9(14)4-12(11)19-2/h4-5,8H,3,6H2,1-2H3.
What are the key properties of S-[1-(4-bromo-5-fluoro-2-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(4-bromo-5-fluoro-2-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 362.22 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(4-bromo-5-fluoro-2-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168705190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).