S-[[1-(2-bromo-4,5-difluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C13H12BrF2NO2S — CID 168668062

IUPACS-[[1-(2-bromo-4,5-difluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2cc(F)c(F)cc2Br)C1
InChIInChI=1S/C13H12BrF2NO2S/c1-7(18)20-6-8-2-13(19)17(5-8)12-4-11(16)10(15)3-9(12)14/h3-4,8H,2,5-6H2,1H3
InChIKeyZLMNZLPAYAJEFQ-UHFFFAOYSA-N
MW364.21 g/mol
LogP3.36
Rot. Bonds3

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

S-[[1-(2-bromo-4,5-difluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168668062) has the molecular formula C13H12BrF2NO2S and a molecular weight of 364.21 g/mol. Its IUPAC name is S-[[1-(2-bromo-4,5-difluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-(2-bromo-4,5-difluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168668062
Molecular FormulaC13H12BrF2NO2S
Molecular Weight364.21 g/mol
Exact Mass362.97
IUPAC NameS-[[1-(2-bromo-4,5-difluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2cc(F)c(F)cc2Br)C1
InChIInChI=1S/C13H12BrF2NO2S/c1-7(18)20-6-8-2-13(19)17(5-8)12-4-11(16)10(15)3-9(12)14/h3-4,8H,2,5-6H2,1H3
InChIKeyZLMNZLPAYAJEFQ-UHFFFAOYSA-N
XLogP3.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.21
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4-bromo-5-fluorobenzoic acid
CID 168667907
4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoic acid
CID 168668349
S-[[1-(4-bromo-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667058
S-[[1-(5-bromo-4-oxo-1H-pyridin-3-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668914
methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoate
CID 168666692
S-[[1-(5-fluoro-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668104
S-[[1-(2,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668360
S-[[1-(4-bromo-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668471
S-[[1-(2-fluoro-3-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667362
S-[[1-(5-bromo-4-chloro-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668911
S-[[5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168667957
S-[[1-(2,6-difluoro-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666848

Frequently Asked Questions

What is the IUPAC name of S-[[1-(2-bromo-4,5-difluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-(2-bromo-4,5-difluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168668062) is S-[[1-(2-bromo-4,5-difluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-(2-bromo-4,5-difluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-(2-bromo-4,5-difluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(c2cc(F)c(F)cc2Br)C1.
What is the InChIKey of S-[[1-(2-bromo-4,5-difluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is ZLMNZLPAYAJEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF2NO2S/c1-7(18)20-6-8-2-13(19)17(5-8)12-4-11(16)10(15)3-9(12)14/h3-4,8H,2,5-6H2,1H3.
What are the key properties of S-[[1-(2-bromo-4,5-difluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-(2-bromo-4,5-difluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 364.21 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-(2-bromo-4,5-difluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168668062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).