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

C23H22O2S — CID 101439265

IUPAC1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-3-phenylpropan-1-one
SMILESCOc1ccc(C(=O)CC(Sc2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C23H22O2S/c1-17-8-14-21(15-9-17)26-23(19-6-4-3-5-7-19)16-22(24)18-10-12-20(25-2)13-11-18/h3-15,23H,16H2,1-2H3
InChIKeyCKGNCLTXEJSPOF-UHFFFAOYSA-N
MW362.49 g/mol
LogP6.11
Rot. Bonds7

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

1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-3-phenylpropan-1-one (PubChem CID 101439265) has the molecular formula C23H22O2S and a molecular weight of 362.49 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-3-phenylpropan-1-one
PubChem CID101439265
Molecular FormulaC23H22O2S
Molecular Weight362.49 g/mol
Exact Mass362.13
IUPAC Name1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-3-phenylpropan-1-one
SMILESCOc1ccc(C(=O)CC(Sc2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C23H22O2S/c1-17-8-14-21(15-9-17)26-23(19-6-4-3-5-7-19)16-22(24)18-10-12-20(25-2)13-11-18/h3-15,23H,16H2,1-2H3
InChIKeyCKGNCLTXEJSPOF-UHFFFAOYSA-N
XLogP6.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.49
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dimethoxyphenyl)sulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one
CID 43834980
3-benzylsulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one
CID 86240848
(3R)-3-(2-aminophenyl)sulfanyl-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 6962251
(3S)-3-(4-chlorophenyl)sulfanyl-3-(4-methoxyphenyl)-1-pyridin-4-ylpropan-1-one
CID 1183330
1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-3-phenylpropan-1-one
CID 2884181
3-(hydroxymethylsulfanyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 66695276
(2S)-2-(4-methoxyphenyl)sulfanyl-1,4-diphenylbutane-1,4-dione
CID 1471338
(3R)-1-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-3-phenylpropan-1-one
CID 27013514
(3S)-3-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-1-(4-methylphenyl)propan-1-one
CID 27046711
3-(furan-2-yl)-3-(4-methylphenyl)sulfanyl-1-phenylpropan-1-one
CID 4077181
ethyl (3S)-3-phenyl-3-phenylsulfanylpropanoate
CID 11748151
3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-3-phenylsulfanylpropan-1-one
CID 4187359

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-3-phenylpropan-1-one?
The IUPAC name of 1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-3-phenylpropan-1-one (CID 101439265) is 1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-3-phenylpropan-1-one.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-3-phenylpropan-1-one?
The canonical SMILES for 1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-3-phenylpropan-1-one is COc1ccc(C(=O)CC(Sc2ccc(C)cc2)c2ccccc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-3-phenylpropan-1-one?
The InChIKey is CKGNCLTXEJSPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O2S/c1-17-8-14-21(15-9-17)26-23(19-6-4-3-5-7-19)16-22(24)18-10-12-20(25-2)13-11-18/h3-15,23H,16H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-3-phenylpropan-1-one?
1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-3-phenylpropan-1-one has a molecular weight of 362.49 g/mol, XLogP of 6.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-3-phenylpropan-1-one is sourced from PubChem (CID 101439265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).