3-(4-hydroxyphenyl)-3-(3-methylphenyl)sulfanyl-1-phenylpropan-1-one

C22H20O2S — CID 56675520

IUPAC3-(4-hydroxyphenyl)-3-(3-methylphenyl)sulfanyl-1-phenylpropan-1-one
SMILESCc1cccc(SC(CC(=O)c2ccccc2)c2ccc(O)cc2)c1
InChIInChI=1S/C22H20O2S/c1-16-6-5-9-20(14-16)25-22(18-10-12-19(23)13-11-18)15-21(24)17-7-3-2-4-8-17/h2-14,22-23H,15H2,1H3
InChIKeyOSTKBTWQBWXQMM-UHFFFAOYSA-N
MW348.47 g/mol
LogP5.81
Rot. Bonds6

About 3-(4-hydroxyphenyl)-3-(3-methylphenyl)sulfanyl-1-phenylpropan-1-one

3-(4-hydroxyphenyl)-3-(3-methylphenyl)sulfanyl-1-phenylpropan-1-one (PubChem CID 56675520) has the molecular formula C22H20O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-3-(3-methylphenyl)sulfanyl-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-3-(3-methylphenyl)sulfanyl-1-phenylpropan-1-one
PubChem CID56675520
Molecular FormulaC22H20O2S
Molecular Weight348.47 g/mol
Exact Mass348.12
IUPAC Name3-(4-hydroxyphenyl)-3-(3-methylphenyl)sulfanyl-1-phenylpropan-1-one
SMILESCc1cccc(SC(CC(=O)c2ccccc2)c2ccc(O)cc2)c1
InChIInChI=1S/C22H20O2S/c1-16-6-5-9-20(14-16)25-22(18-10-12-19(23)13-11-18)15-21(24)17-7-3-2-4-8-17/h2-14,22-23H,15H2,1H3
InChIKeyOSTKBTWQBWXQMM-UHFFFAOYSA-N
XLogP5.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.47
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-3-(3-methylphenyl)sulfanyl-1-phenylpropan-1-one?
The IUPAC name of 3-(4-hydroxyphenyl)-3-(3-methylphenyl)sulfanyl-1-phenylpropan-1-one (CID 56675520) is 3-(4-hydroxyphenyl)-3-(3-methylphenyl)sulfanyl-1-phenylpropan-1-one.
What is the SMILES notation for 3-(4-hydroxyphenyl)-3-(3-methylphenyl)sulfanyl-1-phenylpropan-1-one?
The canonical SMILES for 3-(4-hydroxyphenyl)-3-(3-methylphenyl)sulfanyl-1-phenylpropan-1-one is Cc1cccc(SC(CC(=O)c2ccccc2)c2ccc(O)cc2)c1.
What is the InChIKey of 3-(4-hydroxyphenyl)-3-(3-methylphenyl)sulfanyl-1-phenylpropan-1-one?
The InChIKey is OSTKBTWQBWXQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O2S/c1-16-6-5-9-20(14-16)25-22(18-10-12-19(23)13-11-18)15-21(24)17-7-3-2-4-8-17/h2-14,22-23H,15H2,1H3.
What are the key properties of 3-(4-hydroxyphenyl)-3-(3-methylphenyl)sulfanyl-1-phenylpropan-1-one?
3-(4-hydroxyphenyl)-3-(3-methylphenyl)sulfanyl-1-phenylpropan-1-one has a molecular weight of 348.47 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-3-(3-methylphenyl)sulfanyl-1-phenylpropan-1-one is sourced from PubChem (CID 56675520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).