4,4,4-trifluoro-1,3-diphenyl-3-phenylsulfanylbutan-1-one

C22H17F3OS — CID 134842157

IUPAC4,4,4-trifluoro-1,3-diphenyl-3-phenylsulfanylbutan-1-one
SMILESO=C(CC(Sc1ccccc1)(c1ccccc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C22H17F3OS/c23-22(24,25)21(18-12-6-2-7-13-18,27-19-14-8-3-9-15-19)16-20(26)17-10-4-1-5-11-17/h1-15H,16H2
InChIKeyIRNULSWLGMZBQJ-UHFFFAOYSA-N
MW386.44 g/mol
LogP6.51
Rot. Bonds6

About 4,4,4-trifluoro-1,3-diphenyl-3-phenylsulfanylbutan-1-one

4,4,4-trifluoro-1,3-diphenyl-3-phenylsulfanylbutan-1-one (PubChem CID 134842157) has the molecular formula C22H17F3OS and a molecular weight of 386.44 g/mol. Its IUPAC name is 4,4,4-trifluoro-1,3-diphenyl-3-phenylsulfanylbutan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1,3-diphenyl-3-phenylsulfanylbutan-1-one
PubChem CID134842157
Molecular FormulaC22H17F3OS
Molecular Weight386.44 g/mol
Exact Mass386.10
IUPAC Name4,4,4-trifluoro-1,3-diphenyl-3-phenylsulfanylbutan-1-one
SMILESO=C(CC(Sc1ccccc1)(c1ccccc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C22H17F3OS/c23-22(24,25)21(18-12-6-2-7-13-18,27-19-14-8-3-9-15-19)16-20(26)17-10-4-1-5-11-17/h1-15H,16H2
InChIKeyIRNULSWLGMZBQJ-UHFFFAOYSA-N
XLogP6.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.44
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1,3-diphenyl-3-phenylsulfanylbutan-1-one?
The IUPAC name of 4,4,4-trifluoro-1,3-diphenyl-3-phenylsulfanylbutan-1-one (CID 134842157) is 4,4,4-trifluoro-1,3-diphenyl-3-phenylsulfanylbutan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1,3-diphenyl-3-phenylsulfanylbutan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1,3-diphenyl-3-phenylsulfanylbutan-1-one is O=C(CC(Sc1ccccc1)(c1ccccc1)C(F)(F)F)c1ccccc1.
What is the InChIKey of 4,4,4-trifluoro-1,3-diphenyl-3-phenylsulfanylbutan-1-one?
The InChIKey is IRNULSWLGMZBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3OS/c23-22(24,25)21(18-12-6-2-7-13-18,27-19-14-8-3-9-15-19)16-20(26)17-10-4-1-5-11-17/h1-15H,16H2.
What are the key properties of 4,4,4-trifluoro-1,3-diphenyl-3-phenylsulfanylbutan-1-one?
4,4,4-trifluoro-1,3-diphenyl-3-phenylsulfanylbutan-1-one has a molecular weight of 386.44 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1,3-diphenyl-3-phenylsulfanylbutan-1-one is sourced from PubChem (CID 134842157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).