1-bromo-1-[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]propan-2-one

C11H10BrF3O2S — CID 170837180

IUPAC1-bromo-1-[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESCOc1ccc(SC(F)(F)F)cc1C(Br)C(C)=O
InChIInChI=1S/C11H10BrF3O2S/c1-6(16)10(12)8-5-7(18-11(13,14)15)3-4-9(8)17-2/h3-5,10H,1-2H3
InChIKeyGLUGZYKYIWEVDE-UHFFFAOYSA-N
MW343.16 g/mol
LogP4.33
Rot. Bonds4

About 1-bromo-1-[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]propan-2-one

1-bromo-1-[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]propan-2-one (PubChem CID 170837180) has the molecular formula C11H10BrF3O2S and a molecular weight of 343.16 g/mol. Its IUPAC name is 1-bromo-1-[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-1-[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
PubChem CID170837180
Molecular FormulaC11H10BrF3O2S
Molecular Weight343.16 g/mol
Exact Mass341.95
IUPAC Name1-bromo-1-[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESCOc1ccc(SC(F)(F)F)cc1C(Br)C(C)=O
InChIInChI=1S/C11H10BrF3O2S/c1-6(16)10(12)8-5-7(18-11(13,14)15)3-4-9(8)17-2/h3-5,10H,1-2H3
InChIKeyGLUGZYKYIWEVDE-UHFFFAOYSA-N
XLogP4.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.16
LogP ≤ 54.33
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-[2-(difluoromethoxy)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134615671
1-bromo-1-[2-hydroxy-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170837283
1-chloro-1-[2-methoxy-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170837563
1-bromo-1-[2-nitro-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641594
1-chloro-1-[2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640531
1-bromo-1-[3-(trifluoromethoxy)-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134615871
1-bromo-1-[5-iodo-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134616039
2-methoxy-5-(trifluoromethylsulfanyl)aniline
CID 155258853
1-bromo-1-(4-fluoro-2-methoxyphenyl)propan-2-one
CID 130773650
1-bromo-1-[5-chloro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640445
1-bromo-1-[5-(bromomethyl)-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134616002
1-bromo-1-[3-chloro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640439

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The IUPAC name of 1-bromo-1-[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]propan-2-one (CID 170837180) is 1-bromo-1-[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]propan-2-one.
What is the SMILES notation for 1-bromo-1-[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The canonical SMILES for 1-bromo-1-[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]propan-2-one is COc1ccc(SC(F)(F)F)cc1C(Br)C(C)=O.
What is the InChIKey of 1-bromo-1-[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The InChIKey is GLUGZYKYIWEVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3O2S/c1-6(16)10(12)8-5-7(18-11(13,14)15)3-4-9(8)17-2/h3-5,10H,1-2H3.
What are the key properties of 1-bromo-1-[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]propan-2-one?
1-bromo-1-[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]propan-2-one has a molecular weight of 343.16 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]propan-2-one is sourced from PubChem (CID 170837180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).