3,3-dimethyl-1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone

C114H159O14S7+7 — CID 157498374

About 3,3-dimethyl-1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone

3,3-dimethyl-1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone (PubChem CID 157498374) has the molecular formula C114H159O14S7+7 and a molecular weight of 1977.98 g/mol. Its IUPAC name is 3,3-dimethyl-1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone.

Molecular Properties

• Compound Name: 3,3-dimethyl-1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone
• PubChem CID: 157498374
• Molecular Formula: C114H159O14S7+7
• Molecular Weight: 1977.98 g/mol
• Exact Mass: 1975.97
• IUPAC Name: 3,3-dimethyl-1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone
• SMILES: CC(C)(C(=O)c1ccccc1)[S+]1CCCC1.CC(C)(C)C(C(=O)c1ccc2ccccc2c1)[S+]1CCOCC1.CC(C)(C)C(C(=O)c1ccccc1)[S+]1CCOCC1.COc1ccc(C(=O)C([S+]2CCCC2)C(C)(C)C)cc1.COc1ccc(C(=O)C([S+]2CCCCC2)C(C)(C)C)cc1.COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.O=C(C[S+]1CCOCC1)c1ccccc1
• InChI: InChI=1S/C20H25O2S.C18H27O2S.C17H25O3S.C17H25O2S.C16H23O2S.C14H19OS.C12H15O2S/c1-20(2,3)19(23-12-10-22-11-13-23)18(21)17-9-8-15-6-4-5-7-16(15)14-17;1-18(2,3)17(21-12-6-5-7-13-21)16(19)14-8-10-15(20-4)11-9-14;1-17(2,3)16(21-11-9-20-10-12-21)15(18)13-5-7-14(19-4)8-6-13;1-17(2,3)16(20-11-5-6-12-20)15(18)13-7-9-14(19-4)10-8-13;1-16(2,3)15(19-11-9-18-10-12-19)14(17)13-7-5-4-6-8-13;1-14(2,16-10-6-7-11-16)13(15)12-8-4-3-5-9-12;13-12(11-4-2-1-3-5-11)10-15-8-6-14-7-9-15/h4-9,14,19H,10-13H2,1-3H3;8-11,17H,5-7,12-13H2,1-4H3;5-8,16H,9-12H2,1-4H3;7-10,16H,5-6,11-12H2,1-4H3;4-8,15H,9-12H2,1-3H3;3-5,8-9H,6-7,10-11H2,1-2H3;1-5H,6-10H2/q7*+1
• InChIKey: BYCKRJRQMRJTHS-UHFFFAOYSA-N
• XLogP: 22.34
• TPSA: 184.10 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1977.98
LogP ≤ 5	22.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone?

The IUPAC name of 3,3-dimethyl-1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone (CID 157498374) is 3,3-dimethyl-1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone.

What is the SMILES notation for 3,3-dimethyl-1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone?

The canonical SMILES for 3,3-dimethyl-1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone is CC(C)(C(=O)c1ccccc1)[S+]1CCCC1.CC(C)(C)C(C(=O)c1ccc2ccccc2c1)[S+]1CCOCC1.CC(C)(C)C(C(=O)c1ccccc1)[S+]1CCOCC1.COc1ccc(C(=O)C([S+]2CCCC2)C(C)(C)C)cc1.COc1ccc(C(=O)C([S+]2CCCCC2)C(C)(C)C)cc1.COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.O=C(C[S+]1CCOCC1)c1ccccc1.

What is the InChIKey of 3,3-dimethyl-1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone?

The InChIKey is BYCKRJRQMRJTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25O2S.C18H27O2S.C17H25O3S.C17H25O2S.C16H23O2S.C14H19OS.C12H15O2S/c1-20(2,3)19(23-12-10-22-11-13-23)18(21)17-9-8-15-6-4-5-7-16(15)14-17;1-18(2,3)17(21-12-6-5-7-13-21)16(19)14-8-10-15(20-4)11-9-14;1-17(2,3)16(21-11-9-20-10-12-21)15(18)13-5-7-14(19-4)8-6-13;1-17(2,3)16(20-11-5-6-12-20)15(18)13-7-9-14(19-4)10-8-13;1-16(2,3)15(19-11-9-18-10-12-19)14(17)13-7-5-4-6-8-13;1-14(2,16-10-6-7-11-16)13(15)12-8-4-3-5-9-12;13-12(11-4-2-1-3-5-11)10-15-8-6-14-7-9-15/h4-9,14,19H,10-13H2,1-3H3;8-11,17H,5-7,12-13H2,1-4H3;5-8,16H,9-12H2,1-4H3;7-10,16H,5-6,11-12H2,1-4H3;4-8,15H,9-12H2,1-3H3;3-5,8-9H,6-7,10-11H2,1-2H3;1-5H,6-10H2/q7*+1.

What are the key properties of 3,3-dimethyl-1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone?

3,3-dimethyl-1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone has a molecular weight of 1977.98 g/mol, XLogP of 22.34, 24 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone is sourced from PubChem (CID 157498374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).