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;ethyl-phenacyl-propan-2-ylsulfanium;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;1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one

C154H226NO16S9+9 — CID 162002683

About 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;ethyl-phenacyl-propan-2-ylsulfanium;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;1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-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;ethyl-phenacyl-propan-2-ylsulfanium;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;1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one (PubChem CID 162002683) has the molecular formula C154H226NO16S9+9 and a molecular weight of 2636.10 g/mol. Its IUPAC name is 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;ethyl-phenacyl-propan-2-ylsulfanium;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;1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 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;ethyl-phenacyl-propan-2-ylsulfanium;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;1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one
• PubChem CID: 162002683
• Molecular Formula: C154H226NO16S9+9
• Molecular Weight: 2636.10 g/mol
• Exact Mass: 2633.43
• IUPAC Name: 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;ethyl-phenacyl-propan-2-ylsulfanium;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;1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one
• SMILES: CC(C)(C(=O)c1ccccc1)[S+]1CCCC1.CC(C)(C)C(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCOCC1.CCC(C(=O)c1ccc(C(C)(C)CC)cc1)[S+]1CCOCC1.CCC(C(=O)c1ccc(C)cc1)[S+]1CCOCC1.CCOC(=O)N1CC[S+](C(C)C(=O)c2ccc(C(C)C)cc2)CC1.CC[S+](CC(=O)c1ccccc1)C(C)C.Cc1cc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc(C(C)(C)C)c1C.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.Cc1ccc(C(=O)C[S+]2CCCC2)cc1
• InChI: InChI=1S/C22H33O2S.C22H35O2S.C19H28NO3S.C19H29O2S.C17H25O2S.C15H21O2S.C14H19OS.C13H17OS.C13H19OS/c1-22(2,3)21(25-15-13-24-14-16-25)20(23)19-11-9-18(10-12-19)17-7-5-4-6-8-17;1-15-13-17(14-18(16(15)2)21(3,4)5)19(23)20(22(6,7)8)25-11-9-24-10-12-25;1-5-23-19(22)20-10-12-24(13-11-20)15(4)18(21)17-8-6-16(7-9-17)14(2)3;1-5-17(22-13-11-21-12-14-22)18(20)15-7-9-16(10-8-15)19(3,4)6-2;1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20;1-3-14(18-10-8-17-9-11-18)15(16)13-6-4-12(2)5-7-13;1-14(2,16-10-6-7-11-16)13(15)12-8-4-3-5-9-12;1-11-4-6-12(7-5-11)13(14)10-15-8-2-3-9-15;1-4-15(11(2)3)10-13(14)12-8-6-5-7-9-12/h9-12,17,21H,4-8,13-16H2,1-3H3;13-14,20H,9-12H2,1-8H3;6-9,14-15H,5,10-13H2,1-4H3;7-10,17H,5-6,11-14H2,1-4H3;5-8,16H,9-12H2,1-4H3;4-7,14H,3,8-11H2,1-2H3;3-5,8-9H,6-7,10-11H2,1-2H3;4-7H,2-3,8-10H2,1H3;5-9,11H,4,10H2,1-3H3/q9*+1
• InChIKey: YSKPIDKFOZGSCX-UHFFFAOYSA-N
• XLogP: 31.69
• TPSA: 229.32 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 36
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2636.10
LogP ≤ 5	31.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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;ethyl-phenacyl-propan-2-ylsulfanium;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;1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one?

The IUPAC name of 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;ethyl-phenacyl-propan-2-ylsulfanium;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;1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one (CID 162002683) is 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;ethyl-phenacyl-propan-2-ylsulfanium;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;1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one.

What is the SMILES notation for 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;ethyl-phenacyl-propan-2-ylsulfanium;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;1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one?

The canonical SMILES for 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;ethyl-phenacyl-propan-2-ylsulfanium;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;1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one is CC(C)(C(=O)c1ccccc1)[S+]1CCCC1.CC(C)(C)C(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCOCC1.CCC(C(=O)c1ccc(C(C)(C)CC)cc1)[S+]1CCOCC1.CCC(C(=O)c1ccc(C)cc1)[S+]1CCOCC1.CCOC(=O)N1CC[S+](C(C)C(=O)c2ccc(C(C)C)cc2)CC1.CC[S+](CC(=O)c1ccccc1)C(C)C.Cc1cc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc(C(C)(C)C)c1C.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.Cc1ccc(C(=O)C[S+]2CCCC2)cc1.

What is the InChIKey of 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;ethyl-phenacyl-propan-2-ylsulfanium;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;1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one?

The InChIKey is YSKPIDKFOZGSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33O2S.C22H35O2S.C19H28NO3S.C19H29O2S.C17H25O2S.C15H21O2S.C14H19OS.C13H17OS.C13H19OS/c1-22(2,3)21(25-15-13-24-14-16-25)20(23)19-11-9-18(10-12-19)17-7-5-4-6-8-17;1-15-13-17(14-18(16(15)2)21(3,4)5)19(23)20(22(6,7)8)25-11-9-24-10-12-25;1-5-23-19(22)20-10-12-24(13-11-20)15(4)18(21)17-8-6-16(7-9-17)14(2)3;1-5-17(22-13-11-21-12-14-22)18(20)15-7-9-16(10-8-15)19(3,4)6-2;1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20;1-3-14(18-10-8-17-9-11-18)15(16)13-6-4-12(2)5-7-13;1-14(2,16-10-6-7-11-16)13(15)12-8-4-3-5-9-12;1-11-4-6-12(7-5-11)13(14)10-15-8-2-3-9-15;1-4-15(11(2)3)10-13(14)12-8-6-5-7-9-12/h9-12,17,21H,4-8,13-16H2,1-3H3;13-14,20H,9-12H2,1-8H3;6-9,14-15H,5,10-13H2,1-4H3;7-10,17H,5-6,11-14H2,1-4H3;5-8,16H,9-12H2,1-4H3;4-7,14H,3,8-11H2,1-2H3;3-5,8-9H,6-7,10-11H2,1-2H3;4-7H,2-3,8-10H2,1H3;5-9,11H,4,10H2,1-3H3/q9*+1.

What are the key properties of 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;ethyl-phenacyl-propan-2-ylsulfanium;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;1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-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;ethyl-phenacyl-propan-2-ylsulfanium;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;1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one has a molecular weight of 2636.10 g/mol, XLogP of 31.69, 36 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 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;ethyl-phenacyl-propan-2-ylsulfanium;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;1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one is sourced from PubChem (CID 162002683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).