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

C22H20O2S — CID 11727777

IUPAC3-(4-methoxyphenyl)-1-phenyl-3-phenylsulfanylpropan-1-one
SMILESCOc1ccc(C(CC(=O)c2ccccc2)Sc2ccccc2)cc1
InChIInChI=1S/C22H20O2S/c1-24-19-14-12-18(13-15-19)22(25-20-10-6-3-7-11-20)16-21(23)17-8-4-2-5-9-17/h2-15,22H,16H2,1H3
InChIKeyXKCWGSMQHCZQRK-UHFFFAOYSA-N
MW348.47 g/mol
LogP5.80
Rot. Bonds7

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

3-(4-methoxyphenyl)-1-phenyl-3-phenylsulfanylpropan-1-one (PubChem CID 11727777) has the molecular formula C22H20O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-phenyl-3-phenylsulfanylpropan-1-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-phenyl-3-phenylsulfanylpropan-1-one
PubChem CID11727777
Molecular FormulaC22H20O2S
Molecular Weight348.47 g/mol
Exact Mass348.12
IUPAC Name3-(4-methoxyphenyl)-1-phenyl-3-phenylsulfanylpropan-1-one
SMILESCOc1ccc(C(CC(=O)c2ccccc2)Sc2ccccc2)cc1
InChIInChI=1S/C22H20O2S/c1-24-19-14-12-18(13-15-19)22(25-20-10-6-3-7-11-20)16-21(23)17-8-4-2-5-9-17/h2-15,22H,16H2,1H3
InChIKeyXKCWGSMQHCZQRK-UHFFFAOYSA-N
XLogP5.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.47
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-phenyl-3-phenylsulfanylpropan-1-one?
The IUPAC name of 3-(4-methoxyphenyl)-1-phenyl-3-phenylsulfanylpropan-1-one (CID 11727777) is 3-(4-methoxyphenyl)-1-phenyl-3-phenylsulfanylpropan-1-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-phenyl-3-phenylsulfanylpropan-1-one?
The canonical SMILES for 3-(4-methoxyphenyl)-1-phenyl-3-phenylsulfanylpropan-1-one is COc1ccc(C(CC(=O)c2ccccc2)Sc2ccccc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-phenyl-3-phenylsulfanylpropan-1-one?
The InChIKey is XKCWGSMQHCZQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O2S/c1-24-19-14-12-18(13-15-19)22(25-20-10-6-3-7-11-20)16-21(23)17-8-4-2-5-9-17/h2-15,22H,16H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)-1-phenyl-3-phenylsulfanylpropan-1-one?
3-(4-methoxyphenyl)-1-phenyl-3-phenylsulfanylpropan-1-one has a molecular weight of 348.47 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-phenyl-3-phenylsulfanylpropan-1-one is sourced from PubChem (CID 11727777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).