1-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-[3-(3-methylbutyl)phenyl]ethanone

C25H40O3S — CID 58145055

IUPAC1-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-[3-(3-methylbutyl)phenyl]ethanone
SMILESCCC(C)(C)S(=O)(=O)CC1CCC(C(=O)Cc2cccc(CCC(C)C)c2)CC1
InChIInChI=1S/C25H40O3S/c1-6-25(4,5)29(27,28)18-21-12-14-23(15-13-21)24(26)17-22-9-7-8-20(16-22)11-10-19(2)3/h7-9,16,19,21,23H,6,10-15,17-18H2,1-5H3
InChIKeyFVMQBIJDNMWXHY-UHFFFAOYSA-N
MW420.66 g/mol
LogP5.80
Rot. Bonds10

About 1-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-[3-(3-methylbutyl)phenyl]ethanone

1-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-[3-(3-methylbutyl)phenyl]ethanone (PubChem CID 58145055) has the molecular formula C25H40O3S and a molecular weight of 420.66 g/mol. Its IUPAC name is 1-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-[3-(3-methylbutyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-[3-(3-methylbutyl)phenyl]ethanone
PubChem CID58145055
Molecular FormulaC25H40O3S
Molecular Weight420.66 g/mol
Exact Mass420.27
IUPAC Name1-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-[3-(3-methylbutyl)phenyl]ethanone
SMILESCCC(C)(C)S(=O)(=O)CC1CCC(C(=O)Cc2cccc(CCC(C)C)c2)CC1
InChIInChI=1S/C25H40O3S/c1-6-25(4,5)29(27,28)18-21-12-14-23(15-13-21)24(26)17-22-9-7-8-20(16-22)11-10-19(2)3/h7-9,16,19,21,23H,6,10-15,17-18H2,1-5H3
InChIKeyFVMQBIJDNMWXHY-UHFFFAOYSA-N
XLogP5.80
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.66
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-[3-(3-methylbutyl)phenyl]ethanone with MolForge

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Related Compounds

2-(3-aminophenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone
CID 58145405
1-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-(4-pyrrolidin-1-ylphenyl)ethanone
CID 58145673
1-[3-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]propan-2-one
CID 58145544
1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]ethanone
CID 58144465
2-(2,3-dihydro-1H-inden-5-yl)-1-[4-(3-methylpentan-3-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58144883
1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(3-cyclohexyloxyphenyl)ethanone
CID 58144955
1-(4-ethylcyclohexyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 65393505
2-(4-tert-butylphenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone
CID 58145202
2-anthracen-1-yl-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58145744
2-(3-methylphenyl)-1-(4-propylcyclohexyl)ethanone
CID 65424823
3-[6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-6-oxohexyl]benzonitrile
CID 58145655
1-cyclohexyl-2-[3-(7-propan-2-ylsulfonylheptyl)phenyl]ethanone
CID 160600744

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-[3-(3-methylbutyl)phenyl]ethanone?
The IUPAC name of 1-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-[3-(3-methylbutyl)phenyl]ethanone (CID 58145055) is 1-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-[3-(3-methylbutyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-[3-(3-methylbutyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-[3-(3-methylbutyl)phenyl]ethanone is CCC(C)(C)S(=O)(=O)CC1CCC(C(=O)Cc2cccc(CCC(C)C)c2)CC1.
What is the InChIKey of 1-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-[3-(3-methylbutyl)phenyl]ethanone?
The InChIKey is FVMQBIJDNMWXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O3S/c1-6-25(4,5)29(27,28)18-21-12-14-23(15-13-21)24(26)17-22-9-7-8-20(16-22)11-10-19(2)3/h7-9,16,19,21,23H,6,10-15,17-18H2,1-5H3.
What are the key properties of 1-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-[3-(3-methylbutyl)phenyl]ethanone?
1-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-[3-(3-methylbutyl)phenyl]ethanone has a molecular weight of 420.66 g/mol, XLogP of 5.80, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-[3-(3-methylbutyl)phenyl]ethanone is sourced from PubChem (CID 58145055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).