S-[1-(2-amino-6-bromo-4-fluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate

C12H12BrFN2O2S — CID 168707125

IUPACS-[1-(2-amino-6-bromo-4-fluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2c(N)cc(F)cc2Br)C1
InChIInChI=1S/C12H12BrFN2O2S/c1-6(17)19-8-4-11(18)16(5-8)12-9(13)2-7(14)3-10(12)15/h2-3,8H,4-5,15H2,1H3
InChIKeyANRJHYNTKOENQH-UHFFFAOYSA-N
MW347.21 g/mol
LogP2.56
Rot. Bonds2

About S-[1-(2-amino-6-bromo-4-fluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-(2-amino-6-bromo-4-fluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168707125) has the molecular formula C12H12BrFN2O2S and a molecular weight of 347.21 g/mol. Its IUPAC name is S-[1-(2-amino-6-bromo-4-fluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(2-amino-6-bromo-4-fluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168707125
Molecular FormulaC12H12BrFN2O2S
Molecular Weight347.21 g/mol
Exact Mass345.98
IUPAC NameS-[1-(2-amino-6-bromo-4-fluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2c(N)cc(F)cc2Br)C1
InChIInChI=1S/C12H12BrFN2O2S/c1-6(17)19-8-4-11(18)16(5-8)12-9(13)2-7(14)3-10(12)15/h2-3,8H,4-5,15H2,1H3
InChIKeyANRJHYNTKOENQH-UHFFFAOYSA-N
XLogP2.56
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[1-(4-bromo-2,6-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706382
S-[1-(5-bromo-2,4-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706365
2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3,5-difluorobenzoic acid
CID 168706322
S-[1-(4-bromo-3,5-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706717
S-[1-(4-bromo-5-fluoro-2-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705190
S-[1-(3,4-dibromophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706542
1-(2-amino-6-bromo-4-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509368
S-[1-(2,5-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706507
S-[1-(2-bromo-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706785
S-[1-(4-bromo-3-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706734
S-[1-(3-bromo-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707198
S-[1-(2-amino-5-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706789

Frequently Asked Questions

What is the IUPAC name of S-[1-(2-amino-6-bromo-4-fluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(2-amino-6-bromo-4-fluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168707125) is S-[1-(2-amino-6-bromo-4-fluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(2-amino-6-bromo-4-fluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(2-amino-6-bromo-4-fluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2c(N)cc(F)cc2Br)C1.
What is the InChIKey of S-[1-(2-amino-6-bromo-4-fluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is ANRJHYNTKOENQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O2S/c1-6(17)19-8-4-11(18)16(5-8)12-9(13)2-7(14)3-10(12)15/h2-3,8H,4-5,15H2,1H3.
What are the key properties of S-[1-(2-amino-6-bromo-4-fluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(2-amino-6-bromo-4-fluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 347.21 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(2-amino-6-bromo-4-fluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168707125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).