3-(4-hydroxyphenyl)-1-phenyl-3-phenylsulfanylpropan-1-one

C21H18O2S — CID 56665186

IUPAC3-(4-hydroxyphenyl)-1-phenyl-3-phenylsulfanylpropan-1-one
SMILESO=C(CC(Sc1ccccc1)c1ccc(O)cc1)c1ccccc1
InChIInChI=1S/C21H18O2S/c22-18-13-11-17(12-14-18)21(24-19-9-5-2-6-10-19)15-20(23)16-7-3-1-4-8-16/h1-14,21-22H,15H2
InChIKeyIVGMOQKGKBEPMO-UHFFFAOYSA-N
MW334.44 g/mol
LogP5.50
Rot. Bonds6

About 3-(4-hydroxyphenyl)-1-phenyl-3-phenylsulfanylpropan-1-one

3-(4-hydroxyphenyl)-1-phenyl-3-phenylsulfanylpropan-1-one (PubChem CID 56665186) has the molecular formula C21H18O2S and a molecular weight of 334.44 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-1-phenyl-3-phenylsulfanylpropan-1-one.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-1-phenyl-3-phenylsulfanylpropan-1-one
PubChem CID56665186
Molecular FormulaC21H18O2S
Molecular Weight334.44 g/mol
Exact Mass334.10
IUPAC Name3-(4-hydroxyphenyl)-1-phenyl-3-phenylsulfanylpropan-1-one
SMILESO=C(CC(Sc1ccccc1)c1ccc(O)cc1)c1ccccc1
InChIInChI=1S/C21H18O2S/c22-18-13-11-17(12-14-18)21(24-19-9-5-2-6-10-19)15-20(23)16-7-3-1-4-8-16/h1-14,21-22H,15H2
InChIKeyIVGMOQKGKBEPMO-UHFFFAOYSA-N
XLogP5.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.44
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-1-phenyl-3-phenylsulfanylpropan-1-one?
The IUPAC name of 3-(4-hydroxyphenyl)-1-phenyl-3-phenylsulfanylpropan-1-one (CID 56665186) is 3-(4-hydroxyphenyl)-1-phenyl-3-phenylsulfanylpropan-1-one.
What is the SMILES notation for 3-(4-hydroxyphenyl)-1-phenyl-3-phenylsulfanylpropan-1-one?
The canonical SMILES for 3-(4-hydroxyphenyl)-1-phenyl-3-phenylsulfanylpropan-1-one is O=C(CC(Sc1ccccc1)c1ccc(O)cc1)c1ccccc1.
What is the InChIKey of 3-(4-hydroxyphenyl)-1-phenyl-3-phenylsulfanylpropan-1-one?
The InChIKey is IVGMOQKGKBEPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O2S/c22-18-13-11-17(12-14-18)21(24-19-9-5-2-6-10-19)15-20(23)16-7-3-1-4-8-16/h1-14,21-22H,15H2.
What are the key properties of 3-(4-hydroxyphenyl)-1-phenyl-3-phenylsulfanylpropan-1-one?
3-(4-hydroxyphenyl)-1-phenyl-3-phenylsulfanylpropan-1-one has a molecular weight of 334.44 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-1-phenyl-3-phenylsulfanylpropan-1-one is sourced from PubChem (CID 56665186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).