2-bromo-2-ethylsulfanyl-1-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]ethanone

C12H11BrF5NO2S — CID 134365129

IUPAC2-bromo-2-ethylsulfanyl-1-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]ethanone
SMILESCCSC(Br)C(=O)c1ccc(OCC(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C12H11BrF5NO2S/c1-2-22-10(13)9(20)8-4-3-7(5-19-8)21-6-11(14,15)12(16,17)18/h3-5,10H,2,6H2,1H3
InChIKeyANAZHSFDCFSXOQ-UHFFFAOYSA-N
MW408.19 g/mol
LogP4.31
Rot. Bonds7

About 2-bromo-2-ethylsulfanyl-1-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]ethanone

2-bromo-2-ethylsulfanyl-1-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]ethanone (PubChem CID 134365129) has the molecular formula C12H11BrF5NO2S and a molecular weight of 408.19 g/mol. Its IUPAC name is 2-bromo-2-ethylsulfanyl-1-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name2-bromo-2-ethylsulfanyl-1-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]ethanone
PubChem CID134365129
Molecular FormulaC12H11BrF5NO2S
Molecular Weight408.19 g/mol
Exact Mass406.96
IUPAC Name2-bromo-2-ethylsulfanyl-1-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]ethanone
SMILESCCSC(Br)C(=O)c1ccc(OCC(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C12H11BrF5NO2S/c1-2-22-10(13)9(20)8-4-3-7(5-19-8)21-6-11(14,15)12(16,17)18/h3-5,10H,2,6H2,1H3
InChIKeyANAZHSFDCFSXOQ-UHFFFAOYSA-N
XLogP4.31
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.19
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-ethylsulfanyl-1-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]ethanone?
The IUPAC name of 2-bromo-2-ethylsulfanyl-1-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]ethanone (CID 134365129) is 2-bromo-2-ethylsulfanyl-1-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]ethanone.
What is the SMILES notation for 2-bromo-2-ethylsulfanyl-1-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]ethanone?
The canonical SMILES for 2-bromo-2-ethylsulfanyl-1-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]ethanone is CCSC(Br)C(=O)c1ccc(OCC(F)(F)C(F)(F)F)cn1.
What is the InChIKey of 2-bromo-2-ethylsulfanyl-1-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]ethanone?
The InChIKey is ANAZHSFDCFSXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF5NO2S/c1-2-22-10(13)9(20)8-4-3-7(5-19-8)21-6-11(14,15)12(16,17)18/h3-5,10H,2,6H2,1H3.
What are the key properties of 2-bromo-2-ethylsulfanyl-1-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]ethanone?
2-bromo-2-ethylsulfanyl-1-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]ethanone has a molecular weight of 408.19 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-ethylsulfanyl-1-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]ethanone is sourced from PubChem (CID 134365129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).