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

C23H33F3NOS2+ — CID 144994521

IUPAC1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfanyl)thiomorpholin-1-ium-1-yl]butan-1-one
SMILESCC(C)(C)C(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCN(SC(F)(F)F)CC1
InChIInChI=1S/C23H33F3NOS2/c1-22(2,3)21(30-15-13-27(14-16-30)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
InChIKeyMXNRKEMEHXYHCU-UHFFFAOYSA-N
MW460.65 g/mol
LogP6.43
Rot. Bonds5

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

1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfanyl)thiomorpholin-1-ium-1-yl]butan-1-one (PubChem CID 144994521) has the molecular formula C23H33F3NOS2+ and a molecular weight of 460.65 g/mol. Its IUPAC name is 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfanyl)thiomorpholin-1-ium-1-yl]butan-1-one.

Molecular Properties

Compound Name1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfanyl)thiomorpholin-1-ium-1-yl]butan-1-one
PubChem CID144994521
Molecular FormulaC23H33F3NOS2+
Molecular Weight460.65 g/mol
Exact Mass460.20
IUPAC Name1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfanyl)thiomorpholin-1-ium-1-yl]butan-1-one
SMILESCC(C)(C)C(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCN(SC(F)(F)F)CC1
InChIInChI=1S/C23H33F3NOS2/c1-22(2,3)21(30-15-13-27(14-16-30)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
InChIKeyMXNRKEMEHXYHCU-UHFFFAOYSA-N
XLogP6.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.65
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[1-methyl-4-(trifluoromethylsulfonyl)-1,4-thiazinan-1-yl]butan-1-one
CID 123622968
2-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;2-(4-butylsulfonylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylphenyl)butan-1-one;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one
CID 159119468
1-(4-cyclohexylphenyl)-2-[2-(4-cyclohexylphenyl)-1-hydroxy-2-oxoethoxy]-2-hydroxyethanone
CID 19261549
1-(4-cyclohexylphenyl)-2-methylsulfanylethanone
CID 71165542
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CID 110761379
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CID 22216670
2-(4-cyclohexylphenyl)-3-(thiolan-1-ium-1-yl)butan-2-ol
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1-(4-cyclohexylphenyl)-4,4,4-trifluorobutane-1,3-dione
CID 3753475
2-tert-butylsulfanyl-1-(4-cyclobutylphenyl)ethanone
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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfanyl)thiomorpholin-1-ium-1-yl]butan-1-one?
The IUPAC name of 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfanyl)thiomorpholin-1-ium-1-yl]butan-1-one (CID 144994521) is 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfanyl)thiomorpholin-1-ium-1-yl]butan-1-one.
What is the SMILES notation for 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfanyl)thiomorpholin-1-ium-1-yl]butan-1-one?
The canonical SMILES for 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfanyl)thiomorpholin-1-ium-1-yl]butan-1-one is CC(C)(C)C(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCN(SC(F)(F)F)CC1.
What is the InChIKey of 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfanyl)thiomorpholin-1-ium-1-yl]butan-1-one?
The InChIKey is MXNRKEMEHXYHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F3NOS2/c1-22(2,3)21(30-15-13-27(14-16-30)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-(trifluoromethylsulfanyl)thiomorpholin-1-ium-1-yl]butan-1-one?
1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfanyl)thiomorpholin-1-ium-1-yl]butan-1-one has a molecular weight of 460.65 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfanyl)thiomorpholin-1-ium-1-yl]butan-1-one is sourced from PubChem (CID 144994521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).