2-bromo-1-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]ethanone;1-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]ethanone

C20H17BrF6O2S2 — CID 162223133

IUPAC2-bromo-1-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]ethanone;1-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]ethanone
SMILESCSc1ccc(C(=O)CBr)c(C(F)(F)F)c1.CSc1ccc(C(C)=O)c(C(F)(F)F)c1
InChIInChI=1S/C10H8BrF3OS.C10H9F3OS/c1-16-6-2-3-7(9(15)5-11)8(4-6)10(12,13)14;1-6(14)8-4-3-7(15-2)5-9(8)10(11,12)13/h2-4H,5H2,1H3;3-5H,1-2H3
InChIKeyZUKCAFGQWSADQL-UHFFFAOYSA-N
MW547.38 g/mol
LogP7.63
Rot. Bonds5

About 2-bromo-1-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]ethanone;1-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]ethanone

2-bromo-1-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]ethanone;1-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]ethanone (PubChem CID 162223133) has the molecular formula C20H17BrF6O2S2 and a molecular weight of 547.38 g/mol. Its IUPAC name is 2-bromo-1-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]ethanone;1-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]ethanone;1-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]ethanone
PubChem CID162223133
Molecular FormulaC20H17BrF6O2S2
Molecular Weight547.38 g/mol
Exact Mass545.98
IUPAC Name2-bromo-1-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]ethanone;1-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]ethanone
SMILESCSc1ccc(C(=O)CBr)c(C(F)(F)F)c1.CSc1ccc(C(C)=O)c(C(F)(F)F)c1
InChIInChI=1S/C10H8BrF3OS.C10H9F3OS/c1-16-6-2-3-7(9(15)5-11)8(4-6)10(12,13)14;1-6(14)8-4-3-7(15-2)5-9(8)10(11,12)13/h2-4H,5H2,1H3;3-5H,1-2H3
InChIKeyZUKCAFGQWSADQL-UHFFFAOYSA-N
XLogP7.63
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.38
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]ethanone;1-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-bromo-1-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]ethanone;1-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]ethanone (CID 162223133) is 2-bromo-1-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]ethanone;1-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]ethanone;1-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-bromo-1-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]ethanone;1-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]ethanone is CSc1ccc(C(=O)CBr)c(C(F)(F)F)c1.CSc1ccc(C(C)=O)c(C(F)(F)F)c1.
What is the InChIKey of 2-bromo-1-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]ethanone;1-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]ethanone?
The InChIKey is ZUKCAFGQWSADQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3OS.C10H9F3OS/c1-16-6-2-3-7(9(15)5-11)8(4-6)10(12,13)14;1-6(14)8-4-3-7(15-2)5-9(8)10(11,12)13/h2-4H,5H2,1H3;3-5H,1-2H3.
What are the key properties of 2-bromo-1-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]ethanone;1-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]ethanone?
2-bromo-1-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]ethanone;1-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]ethanone has a molecular weight of 547.38 g/mol, XLogP of 7.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]ethanone;1-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 162223133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).