1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfinyl)thiomorpholin-1-ium-1-yl]butan-1-one

C23H33F3NO2S2+ — CID 144560327

IUPAC1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfinyl)thiomorpholin-1-ium-1-yl]butan-1-one
SMILESCC(C)(C)C(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCN(S(=O)C(F)(F)F)CC1
InChIInChI=1S/C23H33F3NO2S2/c1-22(2,3)21(30-15-13-27(14-16-30)31(29)23(24,25)26)20(28)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h9-12,17,21H,4-8,13-16H2,1-3H3/q+1
InChIKeyRIXWWLXARZMMTG-UHFFFAOYSA-N
MW476.65 g/mol
LogP5.45
Rot. Bonds5

About 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfinyl)thiomorpholin-1-ium-1-yl]butan-1-one

1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfinyl)thiomorpholin-1-ium-1-yl]butan-1-one (PubChem CID 144560327) has the molecular formula C23H33F3NO2S2+ and a molecular weight of 476.65 g/mol. Its IUPAC name is 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfinyl)thiomorpholin-1-ium-1-yl]butan-1-one.

Molecular Properties

Compound Name1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfinyl)thiomorpholin-1-ium-1-yl]butan-1-one
PubChem CID144560327
Molecular FormulaC23H33F3NO2S2+
Molecular Weight476.65 g/mol
Exact Mass476.19
IUPAC Name1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfinyl)thiomorpholin-1-ium-1-yl]butan-1-one
SMILESCC(C)(C)C(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCN(S(=O)C(F)(F)F)CC1
InChIInChI=1S/C23H33F3NO2S2/c1-22(2,3)21(30-15-13-27(14-16-30)31(29)23(24,25)26)20(28)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h9-12,17,21H,4-8,13-16H2,1-3H3/q+1
InChIKeyRIXWWLXARZMMTG-UHFFFAOYSA-N
XLogP5.45
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.65
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-Fluorophenyl)phenyl]-2-(2-oxo-2-thiomorpholin-4-ylethyl)sulfanylethanone
CID 54187021
N-[2-[1-(4-cyclohexylphenyl)-3,3-dimethyl-1-oxobutan-2-yl]sulfanylethyl]-N-ethyl-1,1,1-trifluoromethanesulfonamide
CID 90329105
N-[5-(4-cyclohexylbenzoyl)-6,6-dimethylheptyl]-1,1,1-trifluoro-N-propylmethanesulfonamide
CID 123298116
1-(4-Cyclohexylphenyl)-3,3-dimethyl-2-[1-methyl-4-(trifluoromethylsulfonyl)-1,4-thiazinan-1-yl]butan-1-one
CID 123622968
1-(4-Cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one
CID 140657156
Butane;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfinyl)thiomorpholin-1-ium-1-yl]butan-1-one;fluoromethane
CID 144560326
1-(4-Cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfanyl)thiomorpholin-1-ium-1-yl]butan-1-one
CID 144994521
1-(4-Hexylphenyl)-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]ethanone
CID 163978862
[3-[2-Cyclohexyl-5-[2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)propanoyl]phenyl]piperidin-1-yl]sulfonyl-difluoromethanesulfonate
CID 162572720
1-(4-Cyclohexylphenyl)-3,3-dimethyl-2-[4-(2,2,2-trifluoroacetyl)sulfinylthiomorpholin-1-ium-1-yl]butan-1-one
CID 162593794
2-Methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one
CID 140657147
1-(4-Cyclohexylphenyl)-2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)propan-1-one
CID 140741705

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfinyl)thiomorpholin-1-ium-1-yl]butan-1-one?
The IUPAC name of 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfinyl)thiomorpholin-1-ium-1-yl]butan-1-one (CID 144560327) is 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfinyl)thiomorpholin-1-ium-1-yl]butan-1-one.
What is the SMILES notation for 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfinyl)thiomorpholin-1-ium-1-yl]butan-1-one?
The canonical SMILES for 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfinyl)thiomorpholin-1-ium-1-yl]butan-1-one is CC(C)(C)C(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCN(S(=O)C(F)(F)F)CC1.
What is the InChIKey of 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfinyl)thiomorpholin-1-ium-1-yl]butan-1-one?
The InChIKey is RIXWWLXARZMMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F3NO2S2/c1-22(2,3)21(30-15-13-27(14-16-30)31(29)23(24,25)26)20(28)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h9-12,17,21H,4-8,13-16H2,1-3H3/q+1.
What are the key properties of 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfinyl)thiomorpholin-1-ium-1-yl]butan-1-one?
1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfinyl)thiomorpholin-1-ium-1-yl]butan-1-one has a molecular weight of 476.65 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfinyl)thiomorpholin-1-ium-1-yl]butan-1-one is sourced from PubChem (CID 144560327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).