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

C17H15F3OS — CID 24725996

IUPAC3-(4-methylsulfanylphenyl)-1-[2-(trifluoromethyl)phenyl]propan-1-one
SMILESCSc1ccc(CCC(=O)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C17H15F3OS/c1-22-13-9-6-12(7-10-13)8-11-16(21)14-4-2-3-5-15(14)17(18,19)20/h2-7,9-10H,8,11H2,1H3
InChIKeyODLFTXVOXRLFCM-UHFFFAOYSA-N
MW324.37 g/mol
LogP5.24
Rot. Bonds5

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

3-(4-methylsulfanylphenyl)-1-[2-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 24725996) has the molecular formula C17H15F3OS and a molecular weight of 324.37 g/mol. Its IUPAC name is 3-(4-methylsulfanylphenyl)-1-[2-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-(4-methylsulfanylphenyl)-1-[2-(trifluoromethyl)phenyl]propan-1-one
PubChem CID24725996
Molecular FormulaC17H15F3OS
Molecular Weight324.37 g/mol
Exact Mass324.08
IUPAC Name3-(4-methylsulfanylphenyl)-1-[2-(trifluoromethyl)phenyl]propan-1-one
SMILESCSc1ccc(CCC(=O)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C17H15F3OS/c1-22-13-9-6-12(7-10-13)8-11-16(21)14-4-2-3-5-15(14)17(18,19)20/h2-7,9-10H,8,11H2,1H3
InChIKeyODLFTXVOXRLFCM-UHFFFAOYSA-N
XLogP5.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.37
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfanylphenyl)-1-[2-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 3-(4-methylsulfanylphenyl)-1-[2-(trifluoromethyl)phenyl]propan-1-one (CID 24725996) is 3-(4-methylsulfanylphenyl)-1-[2-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 3-(4-methylsulfanylphenyl)-1-[2-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 3-(4-methylsulfanylphenyl)-1-[2-(trifluoromethyl)phenyl]propan-1-one is CSc1ccc(CCC(=O)c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 3-(4-methylsulfanylphenyl)-1-[2-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is ODLFTXVOXRLFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3OS/c1-22-13-9-6-12(7-10-13)8-11-16(21)14-4-2-3-5-15(14)17(18,19)20/h2-7,9-10H,8,11H2,1H3.
What are the key properties of 3-(4-methylsulfanylphenyl)-1-[2-(trifluoromethyl)phenyl]propan-1-one?
3-(4-methylsulfanylphenyl)-1-[2-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 324.37 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfanylphenyl)-1-[2-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 24725996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).