2,2-dimethyl-1-(4-methylsulfanylphenyl)propan-1-one;1-(4-methoxyphenyl)-2,2-dimethylpropan-1-one

C24H32O3S — CID 159934991

IUPAC2,2-dimethyl-1-(4-methylsulfanylphenyl)propan-1-one;1-(4-methoxyphenyl)-2,2-dimethylpropan-1-one
SMILESCOc1ccc(C(=O)C(C)(C)C)cc1.CSc1ccc(C(=O)C(C)(C)C)cc1
InChIInChI=1S/C12H16O2.C12H16OS/c2*1-12(2,3)11(13)9-5-7-10(14-4)8-6-9/h2*5-8H,1-4H3
InChIKeyOADAECMWOVYQTG-UHFFFAOYSA-N
MW400.58 g/mol
LogP6.56
Rot. Bonds4

About 2,2-dimethyl-1-(4-methylsulfanylphenyl)propan-1-one;1-(4-methoxyphenyl)-2,2-dimethylpropan-1-one

2,2-dimethyl-1-(4-methylsulfanylphenyl)propan-1-one;1-(4-methoxyphenyl)-2,2-dimethylpropan-1-one (PubChem CID 159934991) has the molecular formula C24H32O3S and a molecular weight of 400.58 g/mol. Its IUPAC name is 2,2-dimethyl-1-(4-methylsulfanylphenyl)propan-1-one;1-(4-methoxyphenyl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-(4-methylsulfanylphenyl)propan-1-one;1-(4-methoxyphenyl)-2,2-dimethylpropan-1-one
PubChem CID159934991
Molecular FormulaC24H32O3S
Molecular Weight400.58 g/mol
Exact Mass400.21
IUPAC Name2,2-dimethyl-1-(4-methylsulfanylphenyl)propan-1-one;1-(4-methoxyphenyl)-2,2-dimethylpropan-1-one
SMILESCOc1ccc(C(=O)C(C)(C)C)cc1.CSc1ccc(C(=O)C(C)(C)C)cc1
InChIInChI=1S/C12H16O2.C12H16OS/c2*1-12(2,3)11(13)9-5-7-10(14-4)8-6-9/h2*5-8H,1-4H3
InChIKeyOADAECMWOVYQTG-UHFFFAOYSA-N
XLogP6.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.58
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-methoxy-4-methylbenzene;1-methyl-4-methylsulfanylbenzene;1-methyl-4-(4-methylsulfanylphenyl)benzene;1-(4-methylphenyl)ethanone;molecular oxygen
CID 161053566
4-methoxy-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]benzamide
CID 5404625
4-methoxy-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide
CID 5338338
2,2,2-triiodo-1-(4-methoxyphenyl)ethanone
CID 86080929
2-bromo-1,2-bis(4-methoxyphenyl)propan-1-one
CID 129261159
1-(4-methoxyphenyl)-2-methyl-2-(methylamino)propan-1-one
CID 19866956
3-(4-methoxyphenyl)-2,2-dimethyl-3-oxopropanal
CID 121013341
4-methoxy-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]benzamide
CID 28558127
(2S,3S)-2,3-dihydroxy-2,3-bis(4-methoxybenzoyl)butanedioic acid
CID 66875563
[4-(4-methylsulfanylbenzoyl)oxyphenyl] 4-methylsulfanylbenzoate
CID 132510900
1-[4-[2-[4-(2,2-dimethylpropanoyl)phenoxy]ethoxy]phenyl]-2,2-dimethylpropan-1-one
CID 143868791
1-(4-methoxyphenyl)-2-methyl-2-trimethylsilyloxypropan-1-one
CID 101490737

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(4-methylsulfanylphenyl)propan-1-one;1-(4-methoxyphenyl)-2,2-dimethylpropan-1-one?
The IUPAC name of 2,2-dimethyl-1-(4-methylsulfanylphenyl)propan-1-one;1-(4-methoxyphenyl)-2,2-dimethylpropan-1-one (CID 159934991) is 2,2-dimethyl-1-(4-methylsulfanylphenyl)propan-1-one;1-(4-methoxyphenyl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-(4-methylsulfanylphenyl)propan-1-one;1-(4-methoxyphenyl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 2,2-dimethyl-1-(4-methylsulfanylphenyl)propan-1-one;1-(4-methoxyphenyl)-2,2-dimethylpropan-1-one is COc1ccc(C(=O)C(C)(C)C)cc1.CSc1ccc(C(=O)C(C)(C)C)cc1.
What is the InChIKey of 2,2-dimethyl-1-(4-methylsulfanylphenyl)propan-1-one;1-(4-methoxyphenyl)-2,2-dimethylpropan-1-one?
The InChIKey is OADAECMWOVYQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2.C12H16OS/c2*1-12(2,3)11(13)9-5-7-10(14-4)8-6-9/h2*5-8H,1-4H3.
What are the key properties of 2,2-dimethyl-1-(4-methylsulfanylphenyl)propan-1-one;1-(4-methoxyphenyl)-2,2-dimethylpropan-1-one?
2,2-dimethyl-1-(4-methylsulfanylphenyl)propan-1-one;1-(4-methoxyphenyl)-2,2-dimethylpropan-1-one has a molecular weight of 400.58 g/mol, XLogP of 6.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(4-methylsulfanylphenyl)propan-1-one;1-(4-methoxyphenyl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 159934991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).