1-bromo-3-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propan-2-one

C11H10BrF3OS — CID 166641037

IUPAC1-bromo-3-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propan-2-one
SMILESCSc1cc(C(F)(F)F)ccc1CC(=O)CBr
InChIInChI=1S/C11H10BrF3OS/c1-17-10-5-8(11(13,14)15)3-2-7(10)4-9(16)6-12/h2-3,5H,4,6H2,1H3
InChIKeyDRKZWUSQLVGZAC-UHFFFAOYSA-N
MW327.17 g/mol
LogP3.93
Rot. Bonds4

About 1-bromo-3-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propan-2-one

1-bromo-3-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 166641037) has the molecular formula C11H10BrF3OS and a molecular weight of 327.17 g/mol. Its IUPAC name is 1-bromo-3-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-3-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propan-2-one
PubChem CID166641037
Molecular FormulaC11H10BrF3OS
Molecular Weight327.17 g/mol
Exact Mass325.96
IUPAC Name1-bromo-3-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propan-2-one
SMILESCSc1cc(C(F)(F)F)ccc1CC(=O)CBr
InChIInChI=1S/C11H10BrF3OS/c1-17-10-5-8(11(13,14)15)3-2-7(10)4-9(16)6-12/h2-3,5H,4,6H2,1H3
InChIKeyDRKZWUSQLVGZAC-UHFFFAOYSA-N
XLogP3.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-bromo-3-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]acetic acid
CID 91880981
1-[2,4-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one
CID 166641936
1-bromo-3-[2-bromo-4-(trifluoromethyl)phenyl]propan-2-one
CID 134616187
[2-methylsulfanyl-4-(trifluoromethyl)phenyl]methanamine
CID 162349795
1-bromo-3-[2-ethoxy-5-(trifluoromethyl)phenyl]propan-2-one
CID 134616279
1-bromo-3-[4-(bromomethyl)-3-methylsulfanylphenyl]propan-2-one
CID 131405770
2-methylsulfanyl-4-(trifluoromethyl)benzoyl chloride
CID 15452082
1-[3,4-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one
CID 118815383
1-[2-(bromomethyl)-5-(trifluoromethyl)phenyl]propan-2-one
CID 131281956
1-chloro-3-[2-methylsulfanyl-4-(trifluoromethoxy)phenyl]propan-2-one
CID 170836527
1-bromo-3-(4-fluoro-2-methylphenyl)propan-2-one
CID 130882304
1-bromo-3-[2-ethyl-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134616318

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-bromo-3-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propan-2-one (CID 166641037) is 1-bromo-3-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-bromo-3-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-bromo-3-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propan-2-one is CSc1cc(C(F)(F)F)ccc1CC(=O)CBr.
What is the InChIKey of 1-bromo-3-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is DRKZWUSQLVGZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3OS/c1-17-10-5-8(11(13,14)15)3-2-7(10)4-9(16)6-12/h2-3,5H,4,6H2,1H3.
What are the key properties of 1-bromo-3-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propan-2-one?
1-bromo-3-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 327.17 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 166641037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).