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

C67H97F3N3O8S5+3 — CID 159119468

IUPAC2-(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
SMILESCC(=O)N1CC[S+](C(C(=O)c2ccc(C)c3ccccc23)C(C)(C)C)CC1.CC(C)(C)C(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCN(S(=O)(=O)C(F)(F)F)CC1.CCCCS(=O)(=O)N1CC[S+](C(C(=O)c2ccc(C)cc2)C(C)(C)C)CC1
InChIInChI=1S/C23H33F3NO3S2.C23H30NO2S.C21H34NO3S2/c1-22(2,3)21(31-15-13-27(14-16-31)32(29,30)23(24,25)26)20(28)19-11-9-18(10-12-19)17-7-5-4-6-8-17;1-16-10-11-20(19-9-7-6-8-18(16)19)21(26)22(23(3,4)5)27-14-12-24(13-15-27)17(2)25;1-6-7-16-27(24,25)22-12-14-26(15-13-22)20(21(3,4)5)19(23)18-10-8-17(2)9-11-18/h9-12,17,21H,4-8,13-16H2,1-3H3;6-11,22H,12-15H2,1-5H3;8-11,20H,6-7,12-16H2,1-5H3/q3*+1
InChIKeyKFMSUTZQEPOAFN-UHFFFAOYSA-N
MW1289.85 g/mol
LogP13.00
Rot. Bonds15

About 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

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 (PubChem CID 159119468) has the molecular formula C67H97F3N3O8S5+3 and a molecular weight of 1289.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID159119468
Molecular FormulaC67H97F3N3O8S5+3
Molecular Weight1289.85 g/mol
Exact Mass1288.58
IUPAC Name2-(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
SMILESCC(=O)N1CC[S+](C(C(=O)c2ccc(C)c3ccccc23)C(C)(C)C)CC1.CC(C)(C)C(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCN(S(=O)(=O)C(F)(F)F)CC1.CCCCS(=O)(=O)N1CC[S+](C(C(=O)c2ccc(C)cc2)C(C)(C)C)CC1
InChIInChI=1S/C23H33F3NO3S2.C23H30NO2S.C21H34NO3S2/c1-22(2,3)21(31-15-13-27(14-16-31)32(29,30)23(24,25)26)20(28)19-11-9-18(10-12-19)17-7-5-4-6-8-17;1-16-10-11-20(19-9-7-6-8-18(16)19)21(26)22(23(3,4)5)27-14-12-24(13-15-27)17(2)25;1-6-7-16-27(24,25)22-12-14-26(15-13-22)20(21(3,4)5)19(23)18-10-8-17(2)9-11-18/h9-12,17,21H,4-8,13-16H2,1-3H3;6-11,22H,12-15H2,1-5H3;8-11,20H,6-7,12-16H2,1-5H3/q3*+1
InChIKeyKFMSUTZQEPOAFN-UHFFFAOYSA-N
XLogP13.00
TPSA146.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001289.85
LogP ≤ 513.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-(4-Acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;2-(4-tert-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 158502367
1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
CID 158567375
bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);bis(3,3-dimethyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone;2-(1,4-oxathian-4-ium-4-yl)-1,2-diphenylethanone;bis(4,4,5,5-tetrafluoro-1lambda6,3lambda6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide)
CID 159276852
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;2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
CID 159355350
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;4,4,5,5,6,6-hexafluoro-1lambda6,3lambda6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one
CID 160124440
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
CID 160568704
bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(4-butylsulfonylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylphenyl)butan-1-one;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;4,4,5,5,6,6-hexafluoro-1lambda6,3lambda6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one
CID 161422284
1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
CID 161798310
1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
CID 157269356
1-[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]-N,N-dimethylmethanesulfonamide;[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]methanesulfonamide;1-[3-[4-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]-N-methylmethanesulfonamide
CID 157322125
2-(4-Acetylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one;1-(3-tert-butyl-4,5-dimethylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;ethyl 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]thiomorpholin-1-ium-4-carboxylate;1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
CID 159260121
2-(4-Acetylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one;1-(3-tert-butyl-4,5-dimethylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one;1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-[4-(2-methylpropyl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one
CID 161606846

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CC[S+](C(C(=O)c2ccc(C)c3ccccc23)C(C)(C)C)CC1.CC(C)(C)C(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCN(S(=O)(=O)C(F)(F)F)CC1.CCCCS(=O)(=O)N1CC[S+](C(C(=O)c2ccc(C)cc2)C(C)(C)C)CC1.
What is the InChIKey of 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?
The InChIKey is KFMSUTZQEPOAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F3NO3S2.C23H30NO2S.C21H34NO3S2/c1-22(2,3)21(31-15-13-27(14-16-31)32(29,30)23(24,25)26)20(28)19-11-9-18(10-12-19)17-7-5-4-6-8-17;1-16-10-11-20(19-9-7-6-8-18(16)19)21(26)22(23(3,4)5)27-14-12-24(13-15-27)17(2)25;1-6-7-16-27(24,25)22-12-14-26(15-13-22)20(21(3,4)5)19(23)18-10-8-17(2)9-11-18/h9-12,17,21H,4-8,13-16H2,1-3H3;6-11,22H,12-15H2,1-5H3;8-11,20H,6-7,12-16H2,1-5H3/q3*+1.
What are the key properties of 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?
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 has a molecular weight of 1289.85 g/mol, XLogP of 13.00, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159119468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).