1,3-diphenyl-3-phenylsulfanylpropan-1-one

C21H18OS — CID 3753151

IUPAC1,3-diphenyl-3-phenylsulfanylpropan-1-one
SMILESO=C(CC(Sc1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H18OS/c22-20(17-10-4-1-5-11-17)16-21(18-12-6-2-7-13-18)23-19-14-8-3-9-15-19/h1-15,21H,16H2
InChIKeyXFMOIXTZMKSAPF-UHFFFAOYSA-N
MW318.44 g/mol
LogP5.79
Rot. Bonds6

About 1,3-diphenyl-3-phenylsulfanylpropan-1-one

1,3-diphenyl-3-phenylsulfanylpropan-1-one (PubChem CID 3753151) has the molecular formula C21H18OS and a molecular weight of 318.44 g/mol. Its IUPAC name is 1,3-diphenyl-3-phenylsulfanylpropan-1-one.

Molecular Properties

Compound Name1,3-diphenyl-3-phenylsulfanylpropan-1-one
PubChem CID3753151
Molecular FormulaC21H18OS
Molecular Weight318.44 g/mol
Exact Mass318.11
IUPAC Name1,3-diphenyl-3-phenylsulfanylpropan-1-one
SMILESO=C(CC(Sc1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H18OS/c22-20(17-10-4-1-5-11-17)16-21(18-12-6-2-7-13-18)23-19-14-8-3-9-15-19/h1-15,21H,16H2
InChIKeyXFMOIXTZMKSAPF-UHFFFAOYSA-N
XLogP5.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.44
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3-diphenyl-3-phenylsulfanylpropan-1-one?
The IUPAC name of 1,3-diphenyl-3-phenylsulfanylpropan-1-one (CID 3753151) is 1,3-diphenyl-3-phenylsulfanylpropan-1-one.
What is the SMILES notation for 1,3-diphenyl-3-phenylsulfanylpropan-1-one?
The canonical SMILES for 1,3-diphenyl-3-phenylsulfanylpropan-1-one is O=C(CC(Sc1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of 1,3-diphenyl-3-phenylsulfanylpropan-1-one?
The InChIKey is XFMOIXTZMKSAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18OS/c22-20(17-10-4-1-5-11-17)16-21(18-12-6-2-7-13-18)23-19-14-8-3-9-15-19/h1-15,21H,16H2.
What are the key properties of 1,3-diphenyl-3-phenylsulfanylpropan-1-one?
1,3-diphenyl-3-phenylsulfanylpropan-1-one has a molecular weight of 318.44 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diphenyl-3-phenylsulfanylpropan-1-one is sourced from PubChem (CID 3753151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).