2-bromo-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]propan-1-one

C11H11BrF2O2S — CID 134618599

IUPAC2-bromo-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]propan-1-one
SMILESCSc1cccc(OC(F)F)c1C(=O)C(C)Br
InChIInChI=1S/C11H11BrF2O2S/c1-6(12)10(15)9-7(16-11(13)14)4-3-5-8(9)17-2/h3-6,11H,1-2H3
InChIKeyRDBQZJGEMXZKFK-UHFFFAOYSA-N
MW325.17 g/mol
LogP3.98
Rot. Bonds5

About 2-bromo-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]propan-1-one

2-bromo-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]propan-1-one (PubChem CID 134618599) has the molecular formula C11H11BrF2O2S and a molecular weight of 325.17 g/mol. Its IUPAC name is 2-bromo-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]propan-1-one
PubChem CID134618599
Molecular FormulaC11H11BrF2O2S
Molecular Weight325.17 g/mol
Exact Mass323.96
IUPAC Name2-bromo-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]propan-1-one
SMILESCSc1cccc(OC(F)F)c1C(=O)C(C)Br
InChIInChI=1S/C11H11BrF2O2S/c1-6(12)10(15)9-7(16-11(13)14)4-3-5-8(9)17-2/h3-6,11H,1-2H3
InChIKeyRDBQZJGEMXZKFK-UHFFFAOYSA-N
XLogP3.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-[2-(bromomethyl)-6-(difluoromethoxy)phenyl]propan-1-one
CID 134618563
1-bromo-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]propan-2-one
CID 134615686
2-bromo-1-(2-iodo-6-methylsulfanylphenyl)propan-1-one
CID 130953323
2-bromo-1-[2-(difluoromethoxy)-5-fluorophenyl]propan-1-one
CID 134619294
2-bromo-1-[2-methoxy-6-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 170837867
2-(2-bromopropanoyl)-6-(difluoromethoxy)benzonitrile
CID 170838169
methyl 2-(difluoromethoxy)-6-fluorobenzoate
CID 59487507
2-bromo-1-(3-methylsulfanyl-2-sulfanylphenyl)propan-1-one
CID 130896284
2-bromo-1-[3-chloro-2-(difluoromethoxy)phenyl]propan-1-one
CID 134619168
2-bromo-1-[2-(difluoromethoxy)-3-(difluoromethyl)phenyl]propan-1-one
CID 134618580
2-bromo-1-[4-(difluoromethoxy)-3-methylphenyl]propan-1-one
CID 135743391
2-bromo-1-[4-(difluoromethoxy)-3-methoxyphenyl]propan-1-one
CID 19106513

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]propan-1-one?
The IUPAC name of 2-bromo-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]propan-1-one (CID 134618599) is 2-bromo-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]propan-1-one?
The canonical SMILES for 2-bromo-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]propan-1-one is CSc1cccc(OC(F)F)c1C(=O)C(C)Br.
What is the InChIKey of 2-bromo-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]propan-1-one?
The InChIKey is RDBQZJGEMXZKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2O2S/c1-6(12)10(15)9-7(16-11(13)14)4-3-5-8(9)17-2/h3-6,11H,1-2H3.
What are the key properties of 2-bromo-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]propan-1-one?
2-bromo-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]propan-1-one has a molecular weight of 325.17 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]propan-1-one is sourced from PubChem (CID 134618599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).