1-bromo-1-[5-(difluoromethoxy)-2-methylsulfanylphenyl]propan-2-one

C11H11BrF2O2S — CID 134616010

IUPAC1-bromo-1-[5-(difluoromethoxy)-2-methylsulfanylphenyl]propan-2-one
SMILESCSc1ccc(OC(F)F)cc1C(Br)C(C)=O
InChIInChI=1S/C11H11BrF2O2S/c1-6(15)10(12)8-5-7(16-11(13)14)3-4-9(8)17-2/h3-5,10-11H,1-2H3
InChIKeyKRPGUUFIZNWSKN-UHFFFAOYSA-N
MW325.17 g/mol
LogP4.03
Rot. Bonds5

About 1-bromo-1-[5-(difluoromethoxy)-2-methylsulfanylphenyl]propan-2-one

1-bromo-1-[5-(difluoromethoxy)-2-methylsulfanylphenyl]propan-2-one (PubChem CID 134616010) has the molecular formula C11H11BrF2O2S and a molecular weight of 325.17 g/mol. Its IUPAC name is 1-bromo-1-[5-(difluoromethoxy)-2-methylsulfanylphenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-1-[5-(difluoromethoxy)-2-methylsulfanylphenyl]propan-2-one
PubChem CID134616010
Molecular FormulaC11H11BrF2O2S
Molecular Weight325.17 g/mol
Exact Mass323.96
IUPAC Name1-bromo-1-[5-(difluoromethoxy)-2-methylsulfanylphenyl]propan-2-one
SMILESCSc1ccc(OC(F)F)cc1C(Br)C(C)=O
InChIInChI=1S/C11H11BrF2O2S/c1-6(15)10(12)8-5-7(16-11(13)14)3-4-9(8)17-2/h3-5,10-11H,1-2H3
InChIKeyKRPGUUFIZNWSKN-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

1-bromo-1-[4-(difluoromethoxy)-2-methylsulfanylphenyl]propan-2-one
CID 134615938
1-bromo-1-[5-(difluoromethoxy)-2-fluorophenyl]propan-2-one
CID 131320765
1-bromo-1-(5-fluoro-2-methylsulfanylphenyl)propan-2-one
CID 130971478
1-bromo-1-[4-(difluoromethoxy)-3-methylsulfanylphenyl]propan-2-one
CID 134615945
2-(1-bromo-2-oxopropyl)-5-(difluoromethoxy)benzaldehyde
CID 170837191
1-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propan-2-one
CID 134615669
1-bromo-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]propan-2-one
CID 134615686
1-bromo-4-(difluoromethoxy)-2-methylsulfanylbenzene
CID 119015899
1-[4-amino-2-(difluoromethoxy)phenyl]-1-bromopropan-2-one
CID 131290072
1-bromo-1-(3-fluoro-4-methylsulfanylphenyl)propan-2-one
CID 130864227
1-bromo-1-[2-(difluoromethyl)-5-methylsulfanylphenyl]propan-2-one
CID 131411578
1-bromo-1-[3-(difluoromethoxy)-5-hydroxyphenyl]propan-2-one
CID 131597711

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-[5-(difluoromethoxy)-2-methylsulfanylphenyl]propan-2-one?
The IUPAC name of 1-bromo-1-[5-(difluoromethoxy)-2-methylsulfanylphenyl]propan-2-one (CID 134616010) is 1-bromo-1-[5-(difluoromethoxy)-2-methylsulfanylphenyl]propan-2-one.
What is the SMILES notation for 1-bromo-1-[5-(difluoromethoxy)-2-methylsulfanylphenyl]propan-2-one?
The canonical SMILES for 1-bromo-1-[5-(difluoromethoxy)-2-methylsulfanylphenyl]propan-2-one is CSc1ccc(OC(F)F)cc1C(Br)C(C)=O.
What is the InChIKey of 1-bromo-1-[5-(difluoromethoxy)-2-methylsulfanylphenyl]propan-2-one?
The InChIKey is KRPGUUFIZNWSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2O2S/c1-6(15)10(12)8-5-7(16-11(13)14)3-4-9(8)17-2/h3-5,10-11H,1-2H3.
What are the key properties of 1-bromo-1-[5-(difluoromethoxy)-2-methylsulfanylphenyl]propan-2-one?
1-bromo-1-[5-(difluoromethoxy)-2-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-[5-(difluoromethoxy)-2-methylsulfanylphenyl]propan-2-one is sourced from PubChem (CID 134616010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).