1-[4-(3,3-dimethylbutan-2-yl)phenyl]-2-ethylsulfonylethanone

C16H24O3S — CID 159142469

IUPAC1-[4-(3,3-dimethylbutan-2-yl)phenyl]-2-ethylsulfonylethanone
SMILESCCS(=O)(=O)CC(=O)c1ccc(C(C)C(C)(C)C)cc1
InChIInChI=1S/C16H24O3S/c1-6-20(18,19)11-15(17)14-9-7-13(8-10-14)12(2)16(3,4)5/h7-10,12H,6,11H2,1-5H3
InChIKeyLQWYENJVQFYXHT-UHFFFAOYSA-N
MW296.43 g/mol
LogP3.45
Rot. Bonds5

About 1-[4-(3,3-dimethylbutan-2-yl)phenyl]-2-ethylsulfonylethanone

1-[4-(3,3-dimethylbutan-2-yl)phenyl]-2-ethylsulfonylethanone (PubChem CID 159142469) has the molecular formula C16H24O3S and a molecular weight of 296.43 g/mol. Its IUPAC name is 1-[4-(3,3-dimethylbutan-2-yl)phenyl]-2-ethylsulfonylethanone.

Molecular Properties

Compound Name1-[4-(3,3-dimethylbutan-2-yl)phenyl]-2-ethylsulfonylethanone
PubChem CID159142469
Molecular FormulaC16H24O3S
Molecular Weight296.43 g/mol
Exact Mass296.14
IUPAC Name1-[4-(3,3-dimethylbutan-2-yl)phenyl]-2-ethylsulfonylethanone
SMILESCCS(=O)(=O)CC(=O)c1ccc(C(C)C(C)(C)C)cc1
InChIInChI=1S/C16H24O3S/c1-6-20(18,19)11-15(17)14-9-7-13(8-10-14)12(2)16(3,4)5/h7-10,12H,6,11H2,1-5H3
InChIKeyLQWYENJVQFYXHT-UHFFFAOYSA-N
XLogP3.45
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.43
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-tert-butylsulfonyl-1-(4-propan-2-ylphenyl)ethanone
CID 64641777
2-ethylsulfonyl-1-phenylethanone
CID 19033550
1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]propan-1-one
CID 143379379
1-(4-ethylphenyl)-2-(3-methylbutylsulfonyl)ethanone
CID 107767926
1-(4-chlorophenyl)-2-(2-methylpropylsulfonyl)ethanone
CID 64642371
1-(3,3-dimethylbutan-2-yl)-4-ethylbenzene
CID 59048816
1-(4-ethylphenyl)-2-propylsulfonylethanone
CID 64641647
[dimethyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-λ4-sulfanyl] propane-1-sulfonate
CID 139974908
1-[4-(1-bromoethyl)phenyl]propan-1-one
CID 174776199
1-[(2S)-3,3-dimethylbutan-2-yl]-4-methylbenzene
CID 58051727
N-ethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfonylacetamide
CID 114232957
1-(4-bromophenyl)-2-butylsulfonylethanone
CID 64636338

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,3-dimethylbutan-2-yl)phenyl]-2-ethylsulfonylethanone?
The IUPAC name of 1-[4-(3,3-dimethylbutan-2-yl)phenyl]-2-ethylsulfonylethanone (CID 159142469) is 1-[4-(3,3-dimethylbutan-2-yl)phenyl]-2-ethylsulfonylethanone.
What is the SMILES notation for 1-[4-(3,3-dimethylbutan-2-yl)phenyl]-2-ethylsulfonylethanone?
The canonical SMILES for 1-[4-(3,3-dimethylbutan-2-yl)phenyl]-2-ethylsulfonylethanone is CCS(=O)(=O)CC(=O)c1ccc(C(C)C(C)(C)C)cc1.
What is the InChIKey of 1-[4-(3,3-dimethylbutan-2-yl)phenyl]-2-ethylsulfonylethanone?
The InChIKey is LQWYENJVQFYXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3S/c1-6-20(18,19)11-15(17)14-9-7-13(8-10-14)12(2)16(3,4)5/h7-10,12H,6,11H2,1-5H3.
What are the key properties of 1-[4-(3,3-dimethylbutan-2-yl)phenyl]-2-ethylsulfonylethanone?
1-[4-(3,3-dimethylbutan-2-yl)phenyl]-2-ethylsulfonylethanone has a molecular weight of 296.43 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,3-dimethylbutan-2-yl)phenyl]-2-ethylsulfonylethanone is sourced from PubChem (CID 159142469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).