2-(dimethylamino)-2-methyl-3-(4-methylphenyl)-1-(4-methylsulfanylphenyl)propan-1-one

C20H25NOS — CID 19049409

IUPAC2-(dimethylamino)-2-methyl-3-(4-methylphenyl)-1-(4-methylsulfanylphenyl)propan-1-one
SMILESCSc1ccc(C(=O)C(C)(Cc2ccc(C)cc2)N(C)C)cc1
InChIInChI=1S/C20H25NOS/c1-15-6-8-16(9-7-15)14-20(2,21(3)4)19(22)17-10-12-18(23-5)13-11-17/h6-13H,14H2,1-5H3
InChIKeyQKOKISMZIQTFER-UHFFFAOYSA-N
MW327.49 g/mol
LogP4.46
Rot. Bonds6

About 2-(dimethylamino)-2-methyl-3-(4-methylphenyl)-1-(4-methylsulfanylphenyl)propan-1-one

2-(dimethylamino)-2-methyl-3-(4-methylphenyl)-1-(4-methylsulfanylphenyl)propan-1-one (PubChem CID 19049409) has the molecular formula C20H25NOS and a molecular weight of 327.49 g/mol. Its IUPAC name is 2-(dimethylamino)-2-methyl-3-(4-methylphenyl)-1-(4-methylsulfanylphenyl)propan-1-one.

Molecular Properties

Compound Name2-(dimethylamino)-2-methyl-3-(4-methylphenyl)-1-(4-methylsulfanylphenyl)propan-1-one
PubChem CID19049409
Molecular FormulaC20H25NOS
Molecular Weight327.49 g/mol
Exact Mass327.17
IUPAC Name2-(dimethylamino)-2-methyl-3-(4-methylphenyl)-1-(4-methylsulfanylphenyl)propan-1-one
SMILESCSc1ccc(C(=O)C(C)(Cc2ccc(C)cc2)N(C)C)cc1
InChIInChI=1S/C20H25NOS/c1-15-6-8-16(9-7-15)14-20(2,21(3)4)19(22)17-10-12-18(23-5)13-11-17/h6-13H,14H2,1-5H3
InChIKeyQKOKISMZIQTFER-UHFFFAOYSA-N
XLogP4.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.49
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-benzoylphenyl)-2-(dimethylamino)-2-methyl-1-phenylpropan-1-one
CID 19049443
2-(dimethylamino)-2-[(4-methylphenyl)methyl]-1-(4-morpholin-4-ylphenyl)butan-1-one;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one
CID 175491521
2-methyl-2-[(4-methylsulfanylphenyl)methyl]propanedioic acid
CID 54137671
2,2-dimethoxy-2-(4-methylphenyl)-1-(4-methylsulfanylphenyl)ethanone
CID 54425138
[2-methyl-1-(4-methylsulfanylphenyl)-1-oxopropan-2-yl] 4-methylbenzenesulfonate
CID 58205278
3,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutanoic acid
CID 116918376
methyl 2-chloro-2-methyl-3-(4-methylsulfanylphenyl)propanoate
CID 21327905
2-benzyl-2-(dimethylamino)-3-(4-methylsulfanylphenyl)-1-(4-morpholin-4-ylphenyl)propan-1-one
CID 152691568
2-hydroxy-2-methyl-1-[4-[(4-methylphenyl)methyl]phenyl]propan-1-one
CID 164767991
2-(dimethylamino)-2-methyl-1-(4-phenylphenyl)butan-1-one
CID 79057003
N-(2-hydroxy-2-methylpropyl)-N-methyl-4-methylsulfanylbenzamide
CID 79384071
[3,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutan-2-yl] (4-methylphenyl) sulfite
CID 20695859

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-2-methyl-3-(4-methylphenyl)-1-(4-methylsulfanylphenyl)propan-1-one?
The IUPAC name of 2-(dimethylamino)-2-methyl-3-(4-methylphenyl)-1-(4-methylsulfanylphenyl)propan-1-one (CID 19049409) is 2-(dimethylamino)-2-methyl-3-(4-methylphenyl)-1-(4-methylsulfanylphenyl)propan-1-one.
What is the SMILES notation for 2-(dimethylamino)-2-methyl-3-(4-methylphenyl)-1-(4-methylsulfanylphenyl)propan-1-one?
The canonical SMILES for 2-(dimethylamino)-2-methyl-3-(4-methylphenyl)-1-(4-methylsulfanylphenyl)propan-1-one is CSc1ccc(C(=O)C(C)(Cc2ccc(C)cc2)N(C)C)cc1.
What is the InChIKey of 2-(dimethylamino)-2-methyl-3-(4-methylphenyl)-1-(4-methylsulfanylphenyl)propan-1-one?
The InChIKey is QKOKISMZIQTFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NOS/c1-15-6-8-16(9-7-15)14-20(2,21(3)4)19(22)17-10-12-18(23-5)13-11-17/h6-13H,14H2,1-5H3.
What are the key properties of 2-(dimethylamino)-2-methyl-3-(4-methylphenyl)-1-(4-methylsulfanylphenyl)propan-1-one?
2-(dimethylamino)-2-methyl-3-(4-methylphenyl)-1-(4-methylsulfanylphenyl)propan-1-one has a molecular weight of 327.49 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-2-methyl-3-(4-methylphenyl)-1-(4-methylsulfanylphenyl)propan-1-one is sourced from PubChem (CID 19049409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).