2-(4-tert-butylphenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone

C23H36O3S — CID 58145202

IUPAC2-(4-tert-butylphenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone
SMILESCC(C)(C)c1ccc(CC(=O)C2CCC(CS(=O)(=O)C(C)(C)C)CC2)cc1
InChIInChI=1S/C23H36O3S/c1-22(2,3)20-13-9-17(10-14-20)15-21(24)19-11-7-18(8-12-19)16-27(25,26)23(4,5)6/h9-10,13-14,18-19H,7-8,11-12,15-16H2,1-6H3
InChIKeyZDVUNQYGUNTSJG-UHFFFAOYSA-N
MW392.61 g/mol
LogP5.12
Rot. Bonds5

About 2-(4-tert-butylphenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone

2-(4-tert-butylphenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone (PubChem CID 58145202) has the molecular formula C23H36O3S and a molecular weight of 392.61 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone
PubChem CID58145202
Molecular FormulaC23H36O3S
Molecular Weight392.61 g/mol
Exact Mass392.24
IUPAC Name2-(4-tert-butylphenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone
SMILESCC(C)(C)c1ccc(CC(=O)C2CCC(CS(=O)(=O)C(C)(C)C)CC2)cc1
InChIInChI=1S/C23H36O3S/c1-22(2,3)20-13-9-17(10-14-20)15-21(24)19-11-7-18(8-12-19)16-27(25,26)23(4,5)6/h9-10,13-14,18-19H,7-8,11-12,15-16H2,1-6H3
InChIKeyZDVUNQYGUNTSJG-UHFFFAOYSA-N
XLogP5.12
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.61
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]-N-methylacetamide
CID 58144500
1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(4-cyclopentyloxyphenyl)ethanone
CID 58144218
1-[4-(aminomethyl)cyclohexyl]-2-(4-tert-butylphenyl)ethanone
CID 116592436
1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]piperidin-4-one
CID 58144066
2-(3-aminophenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone
CID 58145405
1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]piperidin-2-one
CID 58145747
1-tert-butyl-4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]benzene
CID 159436569
2-(4-tert-butylphenyl)-1-cycloheptylethanone
CID 65399375
1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(2,4,6-trifluorophenyl)ethanone
CID 58144939
1-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-(4-pyrrolidin-1-ylphenyl)ethanone
CID 58145673
1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(3-cyclohexyloxyphenyl)ethanone
CID 58144955
2-(2,3-dihydro-1H-inden-5-yl)-1-[4-(3-methylpentan-3-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58144883

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone?
The IUPAC name of 2-(4-tert-butylphenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone (CID 58145202) is 2-(4-tert-butylphenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone.
What is the SMILES notation for 2-(4-tert-butylphenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone?
The canonical SMILES for 2-(4-tert-butylphenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone is CC(C)(C)c1ccc(CC(=O)C2CCC(CS(=O)(=O)C(C)(C)C)CC2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone?
The InChIKey is ZDVUNQYGUNTSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O3S/c1-22(2,3)20-13-9-17(10-14-20)15-21(24)19-11-7-18(8-12-19)16-27(25,26)23(4,5)6/h9-10,13-14,18-19H,7-8,11-12,15-16H2,1-6H3.
What are the key properties of 2-(4-tert-butylphenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone?
2-(4-tert-butylphenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone has a molecular weight of 392.61 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone is sourced from PubChem (CID 58145202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).