1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-ethoxy-2,6-dimethylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-ethylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-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-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone

C169H228O17S12+10 — CID 158228461

About 1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-ethoxy-2,6-dimethylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-ethylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-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-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone

1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-ethoxy-2,6-dimethylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-ethylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-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-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone (PubChem CID 158228461) has the molecular formula C169H228O17S12+10 and a molecular weight of 2916.47 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-ethoxy-2,6-dimethylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-ethylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-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-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-ethoxy-2,6-dimethylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-ethylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-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-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone
• PubChem CID: 158228461
• Molecular Formula: C169H228O17S12+10
• Molecular Weight: 2916.47 g/mol
• Exact Mass: 2913.36
• IUPAC Name: 1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-ethoxy-2,6-dimethylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-ethylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-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-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone
• SMILES: CC(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CC(C)(C(=O)c1ccc(Sc2ccccc2)cc1)[S+]1CCCC1.CC(C)(C(=O)c1ccccc1)[S+]1CCCC1.CCCCOc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.CCOc1cc(C)c(C(=O)C[S+]2CCCC2)c(C)c1.CCSc1ccc(C(=O)C[S+]2CCCC2)cc1.COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.Cc1ccc(C(=O)C[S+]2CCCC2)cc1.O=C(C[S+]1CCCC1)c1ccc(OC2CCCCC2)cc1.O=C(C[S+]1CCCC1)c1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C20H31O3S.C20H23OS2.C19H27OS.C18H25O2S.C18H19O2S.C17H25O3S.C16H23O2S.C14H19OS2.C14H19OS.C13H17OS/c1-5-6-11-23-17-9-7-16(8-10-17)18(21)19(20(2,3)4)24-14-12-22-13-15-24;1-20(2,23-14-6-7-15-23)19(21)16-10-12-18(13-11-16)22-17-8-4-3-5-9-17;1-15(21-13-5-6-14-21)19(20)18-11-9-17(10-12-18)16-7-3-2-4-8-16;2*19-18(14-21-12-4-5-13-21)15-8-10-17(11-9-15)20-16-6-2-1-3-7-16;1-17(2,3)16(21-11-9-20-10-12-21)15(18)13-5-7-14(19-4)8-6-13;1-4-18-14-9-12(2)16(13(3)10-14)15(17)11-19-7-5-6-8-19;1-2-16-13-7-5-12(6-8-13)14(15)11-17-9-3-4-10-17;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/h7-10,19H,5-6,11-15H2,1-4H3;3-5,8-13H,6-7,14-15H2,1-2H3;9-12,15-16H,2-8,13-14H2,1H3;8-11,16H,1-7,12-14H2;1-3,6-11H,4-5,12-14H2;5-8,16H,9-12H2,1-4H3;9-10H,4-8,11H2,1-3H3;5-8H,2-4,9-11H2,1H3;3-5,8-9H,6-7,10-11H2,1-2H3;4-7H,2-3,8-10H2,1H3/q10*+1
• InChIKey: GEBZRODJKNBWML-UHFFFAOYSA-N
• XLogP: 37.39
• TPSA: 235.31 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 46
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2916.47
LogP ≤ 5	37.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-ethoxy-2,6-dimethylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-ethylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-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-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone?

The IUPAC name of 1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-ethoxy-2,6-dimethylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-ethylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-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-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone (CID 158228461) is 1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-ethoxy-2,6-dimethylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-ethylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-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-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone.

What is the SMILES notation for 1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-ethoxy-2,6-dimethylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-ethylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-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-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone?

The canonical SMILES for 1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-ethoxy-2,6-dimethylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-ethylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-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-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone is CC(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CC(C)(C(=O)c1ccc(Sc2ccccc2)cc1)[S+]1CCCC1.CC(C)(C(=O)c1ccccc1)[S+]1CCCC1.CCCCOc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.CCOc1cc(C)c(C(=O)C[S+]2CCCC2)c(C)c1.CCSc1ccc(C(=O)C[S+]2CCCC2)cc1.COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.Cc1ccc(C(=O)C[S+]2CCCC2)cc1.O=C(C[S+]1CCCC1)c1ccc(OC2CCCCC2)cc1.O=C(C[S+]1CCCC1)c1ccc(Oc2ccccc2)cc1.

What is the InChIKey of 1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-ethoxy-2,6-dimethylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-ethylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-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-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone?

The InChIKey is GEBZRODJKNBWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31O3S.C20H23OS2.C19H27OS.C18H25O2S.C18H19O2S.C17H25O3S.C16H23O2S.C14H19OS2.C14H19OS.C13H17OS/c1-5-6-11-23-17-9-7-16(8-10-17)18(21)19(20(2,3)4)24-14-12-22-13-15-24;1-20(2,23-14-6-7-15-23)19(21)16-10-12-18(13-11-16)22-17-8-4-3-5-9-17;1-15(21-13-5-6-14-21)19(20)18-11-9-17(10-12-18)16-7-3-2-4-8-16;2*19-18(14-21-12-4-5-13-21)15-8-10-17(11-9-15)20-16-6-2-1-3-7-16;1-17(2,3)16(21-11-9-20-10-12-21)15(18)13-5-7-14(19-4)8-6-13;1-4-18-14-9-12(2)16(13(3)10-14)15(17)11-19-7-5-6-8-19;1-2-16-13-7-5-12(6-8-13)14(15)11-17-9-3-4-10-17;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/h7-10,19H,5-6,11-15H2,1-4H3;3-5,8-13H,6-7,14-15H2,1-2H3;9-12,15-16H,2-8,13-14H2,1H3;8-11,16H,1-7,12-14H2;1-3,6-11H,4-5,12-14H2;5-8,16H,9-12H2,1-4H3;9-10H,4-8,11H2,1-3H3;5-8H,2-4,9-11H2,1H3;3-5,8-9H,6-7,10-11H2,1-2H3;4-7H,2-3,8-10H2,1H3/q10*+1.

What are the key properties of 1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-ethoxy-2,6-dimethylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-ethylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-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-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone?

1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-ethoxy-2,6-dimethylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-ethylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-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-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone has a molecular weight of 2916.47 g/mol, XLogP of 37.39, 46 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-ethoxy-2,6-dimethylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-ethylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-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-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone is sourced from PubChem (CID 158228461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).