3-bromo-4-(4-methylsulfanylphenyl)-6-(trifluoromethyl)pyran-2-one

C13H8BrF3O2S — CID 18414735

IUPAC3-bromo-4-(4-methylsulfanylphenyl)-6-(trifluoromethyl)pyran-2-one
SMILESCSc1ccc(-c2cc(C(F)(F)F)oc(=O)c2Br)cc1
InChIInChI=1S/C13H8BrF3O2S/c1-20-8-4-2-7(3-5-8)9-6-10(13(15,16)17)19-12(18)11(9)14/h2-6H,1H3
InChIKeyBQBXCNJLOKPUDQ-UHFFFAOYSA-N
MW365.17 g/mol
LogP4.81
Rot. Bonds2

About 3-bromo-4-(4-methylsulfanylphenyl)-6-(trifluoromethyl)pyran-2-one

3-bromo-4-(4-methylsulfanylphenyl)-6-(trifluoromethyl)pyran-2-one (PubChem CID 18414735) has the molecular formula C13H8BrF3O2S and a molecular weight of 365.17 g/mol. Its IUPAC name is 3-bromo-4-(4-methylsulfanylphenyl)-6-(trifluoromethyl)pyran-2-one.

Molecular Properties

Compound Name3-bromo-4-(4-methylsulfanylphenyl)-6-(trifluoromethyl)pyran-2-one
PubChem CID18414735
Molecular FormulaC13H8BrF3O2S
Molecular Weight365.17 g/mol
Exact Mass363.94
IUPAC Name3-bromo-4-(4-methylsulfanylphenyl)-6-(trifluoromethyl)pyran-2-one
SMILESCSc1ccc(-c2cc(C(F)(F)F)oc(=O)c2Br)cc1
InChIInChI=1S/C13H8BrF3O2S/c1-20-8-4-2-7(3-5-8)9-6-10(13(15,16)17)19-12(18)11(9)14/h2-6H,1H3
InChIKeyBQBXCNJLOKPUDQ-UHFFFAOYSA-N
XLogP4.81
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.17
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-bromo-4-(4-methylsulfanylphenyl)-6-(trifluoromethyl)pyran-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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4-methylsulfanylphenyl)-6-(trifluoromethyl)pyran-2-one?
The IUPAC name of 3-bromo-4-(4-methylsulfanylphenyl)-6-(trifluoromethyl)pyran-2-one (CID 18414735) is 3-bromo-4-(4-methylsulfanylphenyl)-6-(trifluoromethyl)pyran-2-one.
What is the SMILES notation for 3-bromo-4-(4-methylsulfanylphenyl)-6-(trifluoromethyl)pyran-2-one?
The canonical SMILES for 3-bromo-4-(4-methylsulfanylphenyl)-6-(trifluoromethyl)pyran-2-one is CSc1ccc(-c2cc(C(F)(F)F)oc(=O)c2Br)cc1.
What is the InChIKey of 3-bromo-4-(4-methylsulfanylphenyl)-6-(trifluoromethyl)pyran-2-one?
The InChIKey is BQBXCNJLOKPUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF3O2S/c1-20-8-4-2-7(3-5-8)9-6-10(13(15,16)17)19-12(18)11(9)14/h2-6H,1H3.
What are the key properties of 3-bromo-4-(4-methylsulfanylphenyl)-6-(trifluoromethyl)pyran-2-one?
3-bromo-4-(4-methylsulfanylphenyl)-6-(trifluoromethyl)pyran-2-one has a molecular weight of 365.17 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4-methylsulfanylphenyl)-6-(trifluoromethyl)pyran-2-one is sourced from PubChem (CID 18414735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).