1-bromo-1-[2-methylsulfanyl-6-(trifluoromethyl)phenyl]propan-2-one

C11H10BrF3OS — CID 134615723

IUPAC1-bromo-1-[2-methylsulfanyl-6-(trifluoromethyl)phenyl]propan-2-one
SMILESCSc1cccc(C(F)(F)F)c1C(Br)C(C)=O
InChIInChI=1S/C11H10BrF3OS/c1-6(16)10(12)9-7(11(13,14)15)4-3-5-8(9)17-2/h3-5,10H,1-2H3
InChIKeyWYCQTWVZRXYSKU-UHFFFAOYSA-N
MW327.17 g/mol
LogP4.45
Rot. Bonds3

About 1-bromo-1-[2-methylsulfanyl-6-(trifluoromethyl)phenyl]propan-2-one

1-bromo-1-[2-methylsulfanyl-6-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 134615723) has the molecular formula C11H10BrF3OS and a molecular weight of 327.17 g/mol. Its IUPAC name is 1-bromo-1-[2-methylsulfanyl-6-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-1-[2-methylsulfanyl-6-(trifluoromethyl)phenyl]propan-2-one
PubChem CID134615723
Molecular FormulaC11H10BrF3OS
Molecular Weight327.17 g/mol
Exact Mass325.96
IUPAC Name1-bromo-1-[2-methylsulfanyl-6-(trifluoromethyl)phenyl]propan-2-one
SMILESCSc1cccc(C(F)(F)F)c1C(Br)C(C)=O
InChIInChI=1S/C11H10BrF3OS/c1-6(16)10(12)9-7(11(13,14)15)4-3-5-8(9)17-2/h3-5,10H,1-2H3
InChIKeyWYCQTWVZRXYSKU-UHFFFAOYSA-N
XLogP4.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-bromo-2-oxopropyl)-3-methylsulfanylbenzoic acid
CID 131350960
1-bromo-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]propan-2-one
CID 134615686
methyl 2-methylsulfanyl-6-(trifluoromethyl)benzoate
CID 91880964
methyl 2-[2,6-bis(trifluoromethyl)phenyl]-2-bromoacetate
CID 87889981
1-bromo-1-[2-fluoro-6-(trifluoromethoxy)phenyl]propan-2-one
CID 134615787
3-[2-(1-bromo-2-oxopropyl)-6-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 170837348
1-bromo-1-(3-fluoro-4-methylsulfanylphenyl)propan-2-one
CID 130864227
1-[2-amino-6-(trifluoromethyl)phenyl]-1-chloropropan-2-one
CID 131283045
1-chloro-1-(2-hydroxy-6-methylsulfanylphenyl)propan-2-one
CID 130777829
3-[2,6-bis(trifluoromethyl)phenyl]-2,3-dihydroxypropanamide
CID 171869160
1-bromo-1-[2-(difluoromethyl)-6-(trifluoromethoxy)phenyl]propan-2-one
CID 134615708
1-bromo-1-(5-fluoro-2-methylsulfanylphenyl)propan-2-one
CID 130971478

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-[2-methylsulfanyl-6-(trifluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-bromo-1-[2-methylsulfanyl-6-(trifluoromethyl)phenyl]propan-2-one (CID 134615723) is 1-bromo-1-[2-methylsulfanyl-6-(trifluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-bromo-1-[2-methylsulfanyl-6-(trifluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-bromo-1-[2-methylsulfanyl-6-(trifluoromethyl)phenyl]propan-2-one is CSc1cccc(C(F)(F)F)c1C(Br)C(C)=O.
What is the InChIKey of 1-bromo-1-[2-methylsulfanyl-6-(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is WYCQTWVZRXYSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3OS/c1-6(16)10(12)9-7(11(13,14)15)4-3-5-8(9)17-2/h3-5,10H,1-2H3.
What are the key properties of 1-bromo-1-[2-methylsulfanyl-6-(trifluoromethyl)phenyl]propan-2-one?
1-bromo-1-[2-methylsulfanyl-6-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 327.17 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-[2-methylsulfanyl-6-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 134615723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).