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

C112H159F3N4O15S9+6 — CID 159355350

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-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

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 (PubChem CID 159355350) has the molecular formula C112H159F3N4O15S9+6 and a molecular weight of 2147.11 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;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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159355350
• Molecular Formula: C112H159F3N4O15S9+6
• Molecular Weight: 2147.11 g/mol
• Exact Mass: 2144.92
• IUPAC Name: 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
• SMILES: CC(=O)N1CC[S+](C(C(=O)c2ccc(C)c3ccccc23)C(C)(C)C)CC1.CC(C)(C(=O)c1ccccc1)[S+]1CCN(S(C)(=O)=O)CC1.CC(C)(C)C(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCN(S(=O)(=O)C(F)(F)F)CC1.CCC(C(=O)c1ccc(C)cc1)[S+]1CCOCC1.CCCCS(=O)(=O)N1CC[S+](C(C(=O)c2ccc(C)cc2)C(C)(C)C)CC1.Cc1ccc2c(c1)CCC([S+]1CCOCC1)C2=O
• InChI: InChI=1S/C23H33F3NO3S2.C23H30NO2S.C21H34NO3S2.C15H22NO3S2.C15H19O2S.C15H21O2S/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;1-15(2,14(17)13-7-5-4-6-8-13)20-11-9-16(10-12-20)21(3,18)19;1-11-2-4-13-12(10-11)3-5-14(15(13)16)18-8-6-17-7-9-18;1-3-14(18-10-8-17-9-11-18)15(16)13-6-4-12(2)5-7-13/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;4-8H,9-12H2,1-3H3;2,4,10,14H,3,5-9H2,1H3;4-7,14H,3,8-11H2,1-2H3/q6*+1
• InChIKey: LHVUJKFYVXYSNS-UHFFFAOYSA-N
• XLogP: 19.28
• TPSA: 253.33 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2147.11
LogP ≤ 5	19.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

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;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?

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;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) 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;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.

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;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?

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;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 is CC(=O)N1CC[S+](C(C(=O)c2ccc(C)c3ccccc23)C(C)(C)C)CC1.CC(C)(C(=O)c1ccccc1)[S+]1CCN(S(C)(=O)=O)CC1.CC(C)(C)C(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCN(S(=O)(=O)C(F)(F)F)CC1.CCC(C(=O)c1ccc(C)cc1)[S+]1CCOCC1.CCCCS(=O)(=O)N1CC[S+](C(C(=O)c2ccc(C)cc2)C(C)(C)C)CC1.Cc1ccc2c(c1)CCC([S+]1CCOCC1)C2=O.

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;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?

The InChIKey is LHVUJKFYVXYSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F3NO3S2.C23H30NO2S.C21H34NO3S2.C15H22NO3S2.C15H19O2S.C15H21O2S/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;1-15(2,14(17)13-7-5-4-6-8-13)20-11-9-16(10-12-20)21(3,18)19;1-11-2-4-13-12(10-11)3-5-14(15(13)16)18-8-6-17-7-9-18;1-3-14(18-10-8-17-9-11-18)15(16)13-6-4-12(2)5-7-13/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;4-8H,9-12H2,1-3H3;2,4,10,14H,3,5-9H2,1H3;4-7,14H,3,8-11H2,1-2H3/q6*+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-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?

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 has a molecular weight of 2147.11 g/mol, XLogP of 19.28, 24 rotatable bonds, 0 hydrogen bond donors, and 15 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;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 is sourced from PubChem (CID 159355350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).