S-[1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl] ethanethioate

C12H10BrF3N2O2S — CID 168706691

IUPACS-[1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccc(Br)c(C(F)(F)F)n2)C1
InChIInChI=1S/C12H10BrF3N2O2S/c1-6(19)21-7-4-10(20)18(5-7)9-3-2-8(13)11(17-9)12(14,15)16/h2-3,7H,4-5H2,1H3
InChIKeyRJLKVMOOOAPMDM-UHFFFAOYSA-N
MW383.19 g/mol
LogP3.25
Rot. Bonds2

About S-[1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168706691) has the molecular formula C12H10BrF3N2O2S and a molecular weight of 383.19 g/mol. Its IUPAC name is S-[1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168706691
Molecular FormulaC12H10BrF3N2O2S
Molecular Weight383.19 g/mol
Exact Mass381.96
IUPAC NameS-[1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccc(Br)c(C(F)(F)F)n2)C1
InChIInChI=1S/C12H10BrF3N2O2S/c1-6(19)21-7-4-10(20)18(5-7)9-3-2-8(13)11(17-9)12(14,15)16/h2-3,7H,4-5H2,1H3
InChIKeyRJLKVMOOOAPMDM-UHFFFAOYSA-N
XLogP3.25
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.19
LogP ≤ 53.25
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-(6-fluoro-5-iodo-2-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706694
S-[1-(4-bromo-3-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706734
S-[1-(3,4-dibromophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706542
S-[1-(3-bromo-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707198
S-[1-(5-bromo-4-chloro-2-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706903
4-(azidomethyl)-1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one
CID 168657860
S-[1-(4-bromopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707438
S-[1-(5-bromo-2,4-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706365
S-[1-(2-bromo-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706785
S-[1-[4-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705492
methyl 6-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pyridazine-3-carboxylate
CID 168705111
S-[1-(2,6-dichloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707375

Frequently Asked Questions

What is the IUPAC name of S-[1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl] ethanethioate (CID 168706691) is S-[1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2ccc(Br)c(C(F)(F)F)n2)C1.
What is the InChIKey of S-[1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is RJLKVMOOOAPMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3N2O2S/c1-6(19)21-7-4-10(20)18(5-7)9-3-2-8(13)11(17-9)12(14,15)16/h2-3,7H,4-5H2,1H3.
What are the key properties of S-[1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 383.19 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168706691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).