1-(4-butoxy-3-tert-butyl-5-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-(4-butoxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-butoxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-(2,3-dihydro-1-benzofuran-5-yl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-(1,4-dithian-1-ium-1-yl)-1-naphthalen-1-ylethanone;2-(1,4-dithian-1-ium-1-yl)-1-naphthalen-2-ylethanone;1-(4-methoxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-1-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone

C147H187O21S11+9 — CID 158598492

About 1-(4-butoxy-3-tert-butyl-5-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-(4-butoxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-butoxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-(2,3-dihydro-1-benzofuran-5-yl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-(1,4-dithian-1-ium-1-yl)-1-naphthalen-1-ylethanone;2-(1,4-dithian-1-ium-1-yl)-1-naphthalen-2-ylethanone;1-(4-methoxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-1-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone

1-(4-butoxy-3-tert-butyl-5-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-(4-butoxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-butoxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-(2,3-dihydro-1-benzofuran-5-yl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-(1,4-dithian-1-ium-1-yl)-1-naphthalen-1-ylethanone;2-(1,4-dithian-1-ium-1-yl)-1-naphthalen-2-ylethanone;1-(4-methoxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-1-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone (PubChem CID 158598492) has the molecular formula C147H187O21S11+9 and a molecular weight of 2642.83 g/mol. Its IUPAC name is 1-(4-butoxy-3-tert-butyl-5-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-(4-butoxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-butoxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-(2,3-dihydro-1-benzofuran-5-yl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-(1,4-dithian-1-ium-1-yl)-1-naphthalen-1-ylethanone;2-(1,4-dithian-1-ium-1-yl)-1-naphthalen-2-ylethanone;1-(4-methoxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-1-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone.

Molecular Properties

• Compound Name: 1-(4-butoxy-3-tert-butyl-5-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-(4-butoxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-butoxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-(2,3-dihydro-1-benzofuran-5-yl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-(1,4-dithian-1-ium-1-yl)-1-naphthalen-1-ylethanone;2-(1,4-dithian-1-ium-1-yl)-1-naphthalen-2-ylethanone;1-(4-methoxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-1-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone
• PubChem CID: 158598492
• Molecular Formula: C147H187O21S11+9
• Molecular Weight: 2642.83 g/mol
• Exact Mass: 2640.04
• IUPAC Name: 1-(4-butoxy-3-tert-butyl-5-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-(4-butoxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-butoxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-(2,3-dihydro-1-benzofuran-5-yl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-(1,4-dithian-1-ium-1-yl)-1-naphthalen-1-ylethanone;2-(1,4-dithian-1-ium-1-yl)-1-naphthalen-2-ylethanone;1-(4-methoxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-1-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone
• SMILES: CCCCOc1c(C)cc(C(=O)C(C)[S+]2CCOCC2)cc1C(C)(C)C.CCCCOc1ccc(C(=O)C(CC)[S+]2CCOCC2)cc1.CCCCOc1ccc(C(=O)C[S+]2CCOCC2)cc1.COc1ccc(C(=O)C[S+]2CCOCC2)cc1.O=C(C[S+]1CCOCC1)c1ccc2c(c1)CCO2.O=C(C[S+]1CCOCC1)c1ccc2ccccc2c1.O=C(C[S+]1CCOCC1)c1cccc2ccccc12.O=C(C[S+]1CCSCC1)c1ccc2ccccc2c1.O=C(C[S+]1CCSCC1)c1cccc2ccccc12
• InChI: InChI=1S/C22H35O3S.C18H27O3S.C16H23O3S.2C16H17O2S.2C16H17OS2.C14H17O3S.C13H17O3S/c1-7-8-9-25-21-16(2)14-18(15-19(21)22(4,5)6)20(23)17(3)26-12-10-24-11-13-26;1-3-5-10-21-16-8-6-15(7-9-16)18(19)17(4-2)22-13-11-20-12-14-22;1-2-3-8-19-15-6-4-14(5-7-15)16(17)13-20-11-9-18-10-12-20;17-16(12-19-10-8-18-9-11-19)15-7-3-5-13-4-1-2-6-14(13)15;17-16(12-19-9-7-18-8-10-19)15-6-5-13-3-1-2-4-14(13)11-15;17-16(12-19-10-8-18-9-11-19)15-7-3-5-13-4-1-2-6-14(13)15;17-16(12-19-9-7-18-8-10-19)15-6-5-13-3-1-2-4-14(13)11-15;15-13(10-18-7-5-16-6-8-18)11-1-2-14-12(9-11)3-4-17-14;1-15-12-4-2-11(3-5-12)13(14)10-17-8-6-16-7-9-17/h14-15,17H,7-13H2,1-6H3;6-9,17H,3-5,10-14H2,1-2H3;4-7H,2-3,8-13H2,1H3;1-7H,8-12H2;1-6,11H,7-10,12H2;1-7H,8-12H2;1-6,11H,7-10,12H2;1-2,9H,3-8,10H2;2-5H,6-10H2,1H3/q9*+1
• InChIKey: HVIDRMRBQPPKCP-UHFFFAOYSA-N
• XLogP: 25.96
• TPSA: 264.39 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 41
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2642.83
LogP ≤ 5	25.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

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-butoxy-3-tert-butyl-5-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-(4-butoxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-butoxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-(2,3-dihydro-1-benzofuran-5-yl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-(1,4-dithian-1-ium-1-yl)-1-naphthalen-1-ylethanone;2-(1,4-dithian-1-ium-1-yl)-1-naphthalen-2-ylethanone;1-(4-methoxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-1-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone?

The IUPAC name of 1-(4-butoxy-3-tert-butyl-5-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-(4-butoxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-butoxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-(2,3-dihydro-1-benzofuran-5-yl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-(1,4-dithian-1-ium-1-yl)-1-naphthalen-1-ylethanone;2-(1,4-dithian-1-ium-1-yl)-1-naphthalen-2-ylethanone;1-(4-methoxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-1-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone (CID 158598492) is 1-(4-butoxy-3-tert-butyl-5-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-(4-butoxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-butoxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-(2,3-dihydro-1-benzofuran-5-yl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-(1,4-dithian-1-ium-1-yl)-1-naphthalen-1-ylethanone;2-(1,4-dithian-1-ium-1-yl)-1-naphthalen-2-ylethanone;1-(4-methoxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-1-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone.

What is the SMILES notation for 1-(4-butoxy-3-tert-butyl-5-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-(4-butoxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-butoxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-(2,3-dihydro-1-benzofuran-5-yl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-(1,4-dithian-1-ium-1-yl)-1-naphthalen-1-ylethanone;2-(1,4-dithian-1-ium-1-yl)-1-naphthalen-2-ylethanone;1-(4-methoxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-1-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone?

The canonical SMILES for 1-(4-butoxy-3-tert-butyl-5-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-(4-butoxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-butoxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-(2,3-dihydro-1-benzofuran-5-yl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-(1,4-dithian-1-ium-1-yl)-1-naphthalen-1-ylethanone;2-(1,4-dithian-1-ium-1-yl)-1-naphthalen-2-ylethanone;1-(4-methoxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-1-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone is CCCCOc1c(C)cc(C(=O)C(C)[S+]2CCOCC2)cc1C(C)(C)C.CCCCOc1ccc(C(=O)C(CC)[S+]2CCOCC2)cc1.CCCCOc1ccc(C(=O)C[S+]2CCOCC2)cc1.COc1ccc(C(=O)C[S+]2CCOCC2)cc1.O=C(C[S+]1CCOCC1)c1ccc2c(c1)CCO2.O=C(C[S+]1CCOCC1)c1ccc2ccccc2c1.O=C(C[S+]1CCOCC1)c1cccc2ccccc12.O=C(C[S+]1CCSCC1)c1ccc2ccccc2c1.O=C(C[S+]1CCSCC1)c1cccc2ccccc12.

What is the InChIKey of 1-(4-butoxy-3-tert-butyl-5-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-(4-butoxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-butoxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-(2,3-dihydro-1-benzofuran-5-yl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-(1,4-dithian-1-ium-1-yl)-1-naphthalen-1-ylethanone;2-(1,4-dithian-1-ium-1-yl)-1-naphthalen-2-ylethanone;1-(4-methoxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-1-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone?

The InChIKey is HVIDRMRBQPPKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35O3S.C18H27O3S.C16H23O3S.2C16H17O2S.2C16H17OS2.C14H17O3S.C13H17O3S/c1-7-8-9-25-21-16(2)14-18(15-19(21)22(4,5)6)20(23)17(3)26-12-10-24-11-13-26;1-3-5-10-21-16-8-6-15(7-9-16)18(19)17(4-2)22-13-11-20-12-14-22;1-2-3-8-19-15-6-4-14(5-7-15)16(17)13-20-11-9-18-10-12-20;17-16(12-19-10-8-18-9-11-19)15-7-3-5-13-4-1-2-6-14(13)15;17-16(12-19-9-7-18-8-10-19)15-6-5-13-3-1-2-4-14(13)11-15;17-16(12-19-10-8-18-9-11-19)15-7-3-5-13-4-1-2-6-14(13)15;17-16(12-19-9-7-18-8-10-19)15-6-5-13-3-1-2-4-14(13)11-15;15-13(10-18-7-5-16-6-8-18)11-1-2-14-12(9-11)3-4-17-14;1-15-12-4-2-11(3-5-12)13(14)10-17-8-6-16-7-9-17/h14-15,17H,7-13H2,1-6H3;6-9,17H,3-5,10-14H2,1-2H3;4-7H,2-3,8-13H2,1H3;1-7H,8-12H2;1-6,11H,7-10,12H2;1-7H,8-12H2;1-6,11H,7-10,12H2;1-2,9H,3-8,10H2;2-5H,6-10H2,1H3/q9*+1.

What are the key properties of 1-(4-butoxy-3-tert-butyl-5-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-(4-butoxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-butoxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-(2,3-dihydro-1-benzofuran-5-yl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-(1,4-dithian-1-ium-1-yl)-1-naphthalen-1-ylethanone;2-(1,4-dithian-1-ium-1-yl)-1-naphthalen-2-ylethanone;1-(4-methoxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-1-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone?

1-(4-butoxy-3-tert-butyl-5-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-(4-butoxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-butoxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-(2,3-dihydro-1-benzofuran-5-yl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-(1,4-dithian-1-ium-1-yl)-1-naphthalen-1-ylethanone;2-(1,4-dithian-1-ium-1-yl)-1-naphthalen-2-ylethanone;1-(4-methoxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-1-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone has a molecular weight of 2642.83 g/mol, XLogP of 25.96, 41 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-butoxy-3-tert-butyl-5-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-(4-butoxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-butoxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-(2,3-dihydro-1-benzofuran-5-yl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-(1,4-dithian-1-ium-1-yl)-1-naphthalen-1-ylethanone;2-(1,4-dithian-1-ium-1-yl)-1-naphthalen-2-ylethanone;1-(4-methoxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-1-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone is sourced from PubChem (CID 158598492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).