2-methyl-1-(4-methylsulfanylphenyl)-2-(4-morpholin-4-ylphenyl)butan-1-one

C22H27NO2S — CID 161153433

IUPAC2-methyl-1-(4-methylsulfanylphenyl)-2-(4-morpholin-4-ylphenyl)butan-1-one
SMILESCCC(C)(C(=O)c1ccc(SC)cc1)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H27NO2S/c1-4-22(2,21(24)17-5-11-20(26-3)12-6-17)18-7-9-19(10-8-18)23-13-15-25-16-14-23/h5-12H,4,13-16H2,1-3H3
InChIKeyUOZHDYGITUIISY-UHFFFAOYSA-N
MW369.53 g/mol
LogP4.80
Rot. Bonds6

About 2-methyl-1-(4-methylsulfanylphenyl)-2-(4-morpholin-4-ylphenyl)butan-1-one

2-methyl-1-(4-methylsulfanylphenyl)-2-(4-morpholin-4-ylphenyl)butan-1-one (PubChem CID 161153433) has the molecular formula C22H27NO2S and a molecular weight of 369.53 g/mol. Its IUPAC name is 2-methyl-1-(4-methylsulfanylphenyl)-2-(4-morpholin-4-ylphenyl)butan-1-one.

Molecular Properties

Compound Name2-methyl-1-(4-methylsulfanylphenyl)-2-(4-morpholin-4-ylphenyl)butan-1-one
PubChem CID161153433
Molecular FormulaC22H27NO2S
Molecular Weight369.53 g/mol
Exact Mass369.18
IUPAC Name2-methyl-1-(4-methylsulfanylphenyl)-2-(4-morpholin-4-ylphenyl)butan-1-one
SMILESCCC(C)(C(=O)c1ccc(SC)cc1)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H27NO2S/c1-4-22(2,21(24)17-5-11-20(26-3)12-6-17)18-7-9-19(10-8-18)23-13-15-25-16-14-23/h5-12H,4,13-16H2,1-3H3
InChIKeyUOZHDYGITUIISY-UHFFFAOYSA-N
XLogP4.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methylsulfanylphenyl)-2-(4-morpholin-4-ylphenyl)butan-1-one?
The IUPAC name of 2-methyl-1-(4-methylsulfanylphenyl)-2-(4-morpholin-4-ylphenyl)butan-1-one (CID 161153433) is 2-methyl-1-(4-methylsulfanylphenyl)-2-(4-morpholin-4-ylphenyl)butan-1-one.
What is the SMILES notation for 2-methyl-1-(4-methylsulfanylphenyl)-2-(4-morpholin-4-ylphenyl)butan-1-one?
The canonical SMILES for 2-methyl-1-(4-methylsulfanylphenyl)-2-(4-morpholin-4-ylphenyl)butan-1-one is CCC(C)(C(=O)c1ccc(SC)cc1)c1ccc(N2CCOCC2)cc1.
What is the InChIKey of 2-methyl-1-(4-methylsulfanylphenyl)-2-(4-morpholin-4-ylphenyl)butan-1-one?
The InChIKey is UOZHDYGITUIISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2S/c1-4-22(2,21(24)17-5-11-20(26-3)12-6-17)18-7-9-19(10-8-18)23-13-15-25-16-14-23/h5-12H,4,13-16H2,1-3H3.
What are the key properties of 2-methyl-1-(4-methylsulfanylphenyl)-2-(4-morpholin-4-ylphenyl)butan-1-one?
2-methyl-1-(4-methylsulfanylphenyl)-2-(4-morpholin-4-ylphenyl)butan-1-one has a molecular weight of 369.53 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methylsulfanylphenyl)-2-(4-morpholin-4-ylphenyl)butan-1-one is sourced from PubChem (CID 161153433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).