2-bromo-1-[2-sulfanyl-6-(trifluoromethoxy)phenyl]propan-1-one

C10H8BrF3O2S — CID 170837880

IUPAC2-bromo-1-[2-sulfanyl-6-(trifluoromethoxy)phenyl]propan-1-one
SMILESCC(Br)C(=O)c1c(S)cccc1OC(F)(F)F
InChIInChI=1S/C10H8BrF3O2S/c1-5(11)9(15)8-6(16-10(12,13)14)3-2-4-7(8)17/h2-5,17H,1H3
InChIKeyZIFLYJHEBXCCNI-UHFFFAOYSA-N
MW329.14 g/mol
LogP3.84
Rot. Bonds3

About 2-bromo-1-[2-sulfanyl-6-(trifluoromethoxy)phenyl]propan-1-one

2-bromo-1-[2-sulfanyl-6-(trifluoromethoxy)phenyl]propan-1-one (PubChem CID 170837880) has the molecular formula C10H8BrF3O2S and a molecular weight of 329.14 g/mol. Its IUPAC name is 2-bromo-1-[2-sulfanyl-6-(trifluoromethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[2-sulfanyl-6-(trifluoromethoxy)phenyl]propan-1-one
PubChem CID170837880
Molecular FormulaC10H8BrF3O2S
Molecular Weight329.14 g/mol
Exact Mass327.94
IUPAC Name2-bromo-1-[2-sulfanyl-6-(trifluoromethoxy)phenyl]propan-1-one
SMILESCC(Br)C(=O)c1c(S)cccc1OC(F)(F)F
InChIInChI=1S/C10H8BrF3O2S/c1-5(11)9(15)8-6(16-10(12,13)14)3-2-4-7(8)17/h2-5,17H,1H3
InChIKeyZIFLYJHEBXCCNI-UHFFFAOYSA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.14
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-[2-fluoro-3-(trifluoromethoxy)phenyl]propan-1-one
CID 134619087
2-bromo-1-(2-chloro-6-sulfanylphenyl)propan-1-one
CID 130883007
2-bromo-1-[2-(chloromethyl)-6-sulfanylphenyl]propan-1-one
CID 131125671
2-bromo-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-1-one
CID 134618682
2-bromo-1-[5-fluoro-2-(trifluoromethoxy)phenyl]propan-1-one
CID 119018750
2-(1-bromo-2-oxopropyl)-6-(trifluoromethoxy)benzoic acid
CID 170837299
2-[2-(2-bromopropanoyl)-6-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 135741003
2-[2-(2-bromopropanoyl)-6-(trifluoromethoxy)phenyl]acetonitrile
CID 170838179
2-bromo-1-[4-methyl-2-(trifluoromethoxy)phenyl]propan-1-one
CID 134627410
2-bromo-1-[5-chloro-2-(trifluoromethoxy)phenyl]propan-1-one
CID 134619292
2-bromo-1-[2-methoxy-6-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 170837867
2-bromo-1-[2-iodo-6-(trifluoromethyl)phenyl]propan-1-one
CID 119002701

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-sulfanyl-6-(trifluoromethoxy)phenyl]propan-1-one?
The IUPAC name of 2-bromo-1-[2-sulfanyl-6-(trifluoromethoxy)phenyl]propan-1-one (CID 170837880) is 2-bromo-1-[2-sulfanyl-6-(trifluoromethoxy)phenyl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[2-sulfanyl-6-(trifluoromethoxy)phenyl]propan-1-one?
The canonical SMILES for 2-bromo-1-[2-sulfanyl-6-(trifluoromethoxy)phenyl]propan-1-one is CC(Br)C(=O)c1c(S)cccc1OC(F)(F)F.
What is the InChIKey of 2-bromo-1-[2-sulfanyl-6-(trifluoromethoxy)phenyl]propan-1-one?
The InChIKey is ZIFLYJHEBXCCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3O2S/c1-5(11)9(15)8-6(16-10(12,13)14)3-2-4-7(8)17/h2-5,17H,1H3.
What are the key properties of 2-bromo-1-[2-sulfanyl-6-(trifluoromethoxy)phenyl]propan-1-one?
2-bromo-1-[2-sulfanyl-6-(trifluoromethoxy)phenyl]propan-1-one has a molecular weight of 329.14 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-sulfanyl-6-(trifluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 170837880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).