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

C11H11BrF2O2S — CID 134615686

IUPAC1-bromo-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]propan-2-one
SMILESCSc1cccc(OC(F)F)c1C(Br)C(C)=O
InChIInChI=1S/C11H11BrF2O2S/c1-6(15)10(12)9-7(16-11(13)14)4-3-5-8(9)17-2/h3-5,10-11H,1-2H3
InChIKeySZZZYANVJVYDIA-UHFFFAOYSA-N
MW325.17 g/mol
LogP4.03
Rot. Bonds5

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

1-bromo-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]propan-2-one (PubChem CID 134615686) has the molecular formula C11H11BrF2O2S and a molecular weight of 325.17 g/mol. Its IUPAC name is 1-bromo-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]propan-2-one
PubChem CID134615686
Molecular FormulaC11H11BrF2O2S
Molecular Weight325.17 g/mol
Exact Mass323.96
IUPAC Name1-bromo-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]propan-2-one
SMILESCSc1cccc(OC(F)F)c1C(Br)C(C)=O
InChIInChI=1S/C11H11BrF2O2S/c1-6(15)10(12)9-7(16-11(13)14)4-3-5-8(9)17-2/h3-5,10-11H,1-2H3
InChIKeySZZZYANVJVYDIA-UHFFFAOYSA-N
XLogP4.03
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 ≤ 54.03
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-(difluoromethoxy)-6-methylsulfanylphenyl]propan-1-one
CID 134618599
1-bromo-1-[3-(difluoromethoxy)-2-methoxyphenyl]propan-2-one
CID 134615829
1-bromo-1-[4-(difluoromethoxy)-3-methylsulfanylphenyl]propan-2-one
CID 134615945
1-bromo-1-[2-methylsulfanyl-6-(trifluoromethyl)phenyl]propan-2-one
CID 134615723
2-(1-bromo-2-oxopropyl)-3-methylsulfanylbenzoic acid
CID 131350960
1-bromo-1-[5-(difluoromethoxy)-2-methylsulfanylphenyl]propan-2-one
CID 134616010
1-bromo-1-[4-(difluoromethoxy)-2-methylsulfanylphenyl]propan-2-one
CID 134615938
1-bromo-1-[2-fluoro-6-(trifluoromethoxy)phenyl]propan-2-one
CID 134615787
1-bromo-1-(2-hydroxy-6-methoxyphenyl)propan-2-one
CID 131010068
1-bromo-1-[2-(difluoromethoxy)-3-hydroxyphenyl]propan-2-one
CID 131597712
1-bromo-1-[2-(difluoromethyl)-6-(trifluoromethoxy)phenyl]propan-2-one
CID 134615708
1-chloro-1-(2-hydroxy-6-methylsulfanylphenyl)propan-2-one
CID 130777829

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]propan-2-one?
The IUPAC name of 1-bromo-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]propan-2-one (CID 134615686) is 1-bromo-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]propan-2-one.
What is the SMILES notation for 1-bromo-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]propan-2-one?
The canonical SMILES for 1-bromo-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]propan-2-one is CSc1cccc(OC(F)F)c1C(Br)C(C)=O.
What is the InChIKey of 1-bromo-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]propan-2-one?
The InChIKey is SZZZYANVJVYDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2O2S/c1-6(15)10(12)9-7(16-11(13)14)4-3-5-8(9)17-2/h3-5,10-11H,1-2H3.
What are the key properties of 1-bromo-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]propan-2-one?
1-bromo-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]propan-2-one has a molecular weight of 325.17 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]propan-2-one is sourced from PubChem (CID 134615686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).