1-(3-bromophenyl)-2-(trifluoromethylsulfanyl)ethanone

C9H6BrF3OS — CID 155931400

IUPAC1-(3-bromophenyl)-2-(trifluoromethylsulfanyl)ethanone
SMILESO=C(CSC(F)(F)F)c1cccc(Br)c1
InChIInChI=1S/C9H6BrF3OS/c10-7-3-1-2-6(4-7)8(14)5-15-9(11,12)13/h1-4H,5H2
InChIKeyNLONUMYCVUALMG-UHFFFAOYSA-N
MW299.11 g/mol
LogP3.88
Rot. Bonds3

About 1-(3-bromophenyl)-2-(trifluoromethylsulfanyl)ethanone

1-(3-bromophenyl)-2-(trifluoromethylsulfanyl)ethanone (PubChem CID 155931400) has the molecular formula C9H6BrF3OS and a molecular weight of 299.11 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-(trifluoromethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(3-bromophenyl)-2-(trifluoromethylsulfanyl)ethanone
PubChem CID155931400
Molecular FormulaC9H6BrF3OS
Molecular Weight299.11 g/mol
Exact Mass297.93
IUPAC Name1-(3-bromophenyl)-2-(trifluoromethylsulfanyl)ethanone
SMILESO=C(CSC(F)(F)F)c1cccc(Br)c1
InChIInChI=1S/C9H6BrF3OS/c10-7-3-1-2-6(4-7)8(14)5-15-9(11,12)13/h1-4H,5H2
InChIKeyNLONUMYCVUALMG-UHFFFAOYSA-N
XLogP3.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.11
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(3-bromophenyl)-2-(trifluoromethylsulfanyl)ethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2-(trifluoromethylsulfanyl)ethanone?
The IUPAC name of 1-(3-bromophenyl)-2-(trifluoromethylsulfanyl)ethanone (CID 155931400) is 1-(3-bromophenyl)-2-(trifluoromethylsulfanyl)ethanone.
What is the SMILES notation for 1-(3-bromophenyl)-2-(trifluoromethylsulfanyl)ethanone?
The canonical SMILES for 1-(3-bromophenyl)-2-(trifluoromethylsulfanyl)ethanone is O=C(CSC(F)(F)F)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-2-(trifluoromethylsulfanyl)ethanone?
The InChIKey is NLONUMYCVUALMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3OS/c10-7-3-1-2-6(4-7)8(14)5-15-9(11,12)13/h1-4H,5H2.
What are the key properties of 1-(3-bromophenyl)-2-(trifluoromethylsulfanyl)ethanone?
1-(3-bromophenyl)-2-(trifluoromethylsulfanyl)ethanone has a molecular weight of 299.11 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2-(trifluoromethylsulfanyl)ethanone is sourced from PubChem (CID 155931400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).