2-bromo-1-[4-sulfanyl-2-(trifluoromethoxy)phenyl]ethanone

C9H6BrF3O2S — CID 170999416

IUPAC2-bromo-1-[4-sulfanyl-2-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(CBr)c1ccc(S)cc1OC(F)(F)F
InChIInChI=1S/C9H6BrF3O2S/c10-4-7(14)6-2-1-5(16)3-8(6)15-9(11,12)13/h1-3,16H,4H2
InChIKeyYAHXCLODHARWST-UHFFFAOYSA-N
MW315.11 g/mol
LogP3.45
Rot. Bonds3

About 2-bromo-1-[4-sulfanyl-2-(trifluoromethoxy)phenyl]ethanone

2-bromo-1-[4-sulfanyl-2-(trifluoromethoxy)phenyl]ethanone (PubChem CID 170999416) has the molecular formula C9H6BrF3O2S and a molecular weight of 315.11 g/mol. Its IUPAC name is 2-bromo-1-[4-sulfanyl-2-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[4-sulfanyl-2-(trifluoromethoxy)phenyl]ethanone
PubChem CID170999416
Molecular FormulaC9H6BrF3O2S
Molecular Weight315.11 g/mol
Exact Mass313.92
IUPAC Name2-bromo-1-[4-sulfanyl-2-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(CBr)c1ccc(S)cc1OC(F)(F)F
InChIInChI=1S/C9H6BrF3O2S/c10-4-7(14)6-2-1-5(16)3-8(6)15-9(11,12)13/h1-3,16H,4H2
InChIKeyYAHXCLODHARWST-UHFFFAOYSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.11
LogP ≤ 53.45
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

4-sulfanyl-2-(trifluoromethoxy)benzamide
CID 170999331
2-bromo-1-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]ethanone
CID 170998977
methyl 4-sulfanyl-2-(trifluoromethoxy)benzoate
CID 170999377
2-bromo-1-[5-hydroxy-2-(trifluoromethoxy)phenyl]ethanone
CID 170998245
2-bromo-1-[5-(difluoromethyl)-2-(trifluoromethoxy)phenyl]ethanone
CID 170998979
2-bromo-1-[3-hydroxy-4-(trifluoromethoxy)phenyl]ethanone
CID 170998241
5-bromo-1-[4-bromo-2-(trifluoromethoxy)phenyl]pentan-1-one
CID 146011315
2-bromo-1-[4-fluoro-3-(trifluoromethoxy)phenyl]ethanone
CID 98041667
2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]ethanone
CID 171028846
1-[4-bromo-2-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-1-one
CID 146011321
1-[4-amino-3-(trifluoromethoxy)phenyl]-2-bromoethanone
CID 170997638
2-bromo-1-[2-nitro-4-(trifluoromethoxy)phenyl]ethanone
CID 171028730

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-sulfanyl-2-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 2-bromo-1-[4-sulfanyl-2-(trifluoromethoxy)phenyl]ethanone (CID 170999416) is 2-bromo-1-[4-sulfanyl-2-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[4-sulfanyl-2-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 2-bromo-1-[4-sulfanyl-2-(trifluoromethoxy)phenyl]ethanone is O=C(CBr)c1ccc(S)cc1OC(F)(F)F.
What is the InChIKey of 2-bromo-1-[4-sulfanyl-2-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is YAHXCLODHARWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3O2S/c10-4-7(14)6-2-1-5(16)3-8(6)15-9(11,12)13/h1-3,16H,4H2.
What are the key properties of 2-bromo-1-[4-sulfanyl-2-(trifluoromethoxy)phenyl]ethanone?
2-bromo-1-[4-sulfanyl-2-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 315.11 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-sulfanyl-2-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 170999416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).