4-(4-butoxy-3,5-dimethylphenyl)-1,4-oxathian-4-ium;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;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;diphenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone

C154H191F6O18S9+9 — CID 158816693

About 4-(4-butoxy-3,5-dimethylphenyl)-1,4-oxathian-4-ium;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;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;diphenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone

4-(4-butoxy-3,5-dimethylphenyl)-1,4-oxathian-4-ium;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;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;diphenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone (PubChem CID 158816693) has the molecular formula C154H191F6O18S9+9 and a molecular weight of 2732.79 g/mol. Its IUPAC name is 4-(4-butoxy-3,5-dimethylphenyl)-1,4-oxathian-4-ium;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;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;diphenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone.

Molecular Properties

• Compound Name: 4-(4-butoxy-3,5-dimethylphenyl)-1,4-oxathian-4-ium;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;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;diphenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone
• PubChem CID: 158816693
• Molecular Formula: C154H191F6O18S9+9
• Molecular Weight: 2732.79 g/mol
• Exact Mass: 2730.14
• IUPAC Name: 4-(4-butoxy-3,5-dimethylphenyl)-1,4-oxathian-4-ium;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;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;diphenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone
• SMILES: CC(C)(C)C(C(=O)c1ccc2ccccc2c1)[S+]1CCOCC1.CC(C)(C)C(C(=O)c1ccccc1)[S+]1CCOCC1.CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CCCCOc1c(C)cc([S+]2CCOCC2)cc1C.COCCOc1ccc([S+]2CCOCC2)c2ccccc12.O=C(C[S+]1CCOCC1)c1ccc2ccccc2c1.O=C(C[S+]1CCOCC1)c1ccccc1.OC(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F.c1ccc2c([S+]3CCOCC3)ccc(OCC3CCCCC3)c2c1
• InChI: InChI=1S/C22H17F6O2S.C21H27O2S.C20H25O2S.C17H21O3S.C16H17O2S.C16H23O2S.C16H25O2S.C14H21OS.C12H15O2S/c23-21(24,25)20(29,22(26,27)28)15-30-16-11-13-19(14-12-16)31(17-7-3-1-4-8-17)18-9-5-2-6-10-18;1-2-6-17(7-3-1)16-23-20-10-11-21(24-14-12-22-13-15-24)19-9-5-4-8-18(19)20;1-20(2,3)19(23-12-10-22-11-13-23)18(21)17-9-8-15-6-4-5-7-16(15)14-17;1-18-8-9-20-16-6-7-17(21-12-10-19-11-13-21)15-5-3-2-4-14(15)16;17-16(12-19-9-7-18-8-10-19)15-6-5-13-3-1-2-4-14(13)11-15;1-16(2,3)15(19-11-9-18-10-12-19)14(17)13-7-5-4-6-8-13;1-4-5-6-18-16-13(2)11-15(12-14(16)3)19-9-7-17-8-10-19;1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16;13-12(11-4-2-1-3-5-11)10-15-8-6-14-7-9-15/h1-14,29H,15H2;4-5,8-11,17H,1-3,6-7,12-16H2;4-9,14,19H,10-13H2,1-3H3;2-7H,8-13H2,1H3;1-6,11H,7-10,12H2;4-8,15H,9-12H2,1-3H3;11-12H,4-10H2,1-3H3;4-7H,8-11H2,1-3H3;1-5H,6-10H2/q9*+1
• InChIKey: IVIZKXKTIGOQHA-UHFFFAOYSA-N
• XLogP: 31.38
• TPSA: 208.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 33
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2732.79
LogP ≤ 5	31.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

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 4-(4-butoxy-3,5-dimethylphenyl)-1,4-oxathian-4-ium;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;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;diphenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone?

The IUPAC name of 4-(4-butoxy-3,5-dimethylphenyl)-1,4-oxathian-4-ium;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;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;diphenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone (CID 158816693) is 4-(4-butoxy-3,5-dimethylphenyl)-1,4-oxathian-4-ium;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;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;diphenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone.

What is the SMILES notation for 4-(4-butoxy-3,5-dimethylphenyl)-1,4-oxathian-4-ium;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;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;diphenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone?

The canonical SMILES for 4-(4-butoxy-3,5-dimethylphenyl)-1,4-oxathian-4-ium;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;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;diphenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone is CC(C)(C)C(C(=O)c1ccc2ccccc2c1)[S+]1CCOCC1.CC(C)(C)C(C(=O)c1ccccc1)[S+]1CCOCC1.CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CCCCOc1c(C)cc([S+]2CCOCC2)cc1C.COCCOc1ccc([S+]2CCOCC2)c2ccccc12.O=C(C[S+]1CCOCC1)c1ccc2ccccc2c1.O=C(C[S+]1CCOCC1)c1ccccc1.OC(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F.c1ccc2c([S+]3CCOCC3)ccc(OCC3CCCCC3)c2c1.

What is the InChIKey of 4-(4-butoxy-3,5-dimethylphenyl)-1,4-oxathian-4-ium;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;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;diphenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone?

The InChIKey is IVIZKXKTIGOQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F6O2S.C21H27O2S.C20H25O2S.C17H21O3S.C16H17O2S.C16H23O2S.C16H25O2S.C14H21OS.C12H15O2S/c23-21(24,25)20(29,22(26,27)28)15-30-16-11-13-19(14-12-16)31(17-7-3-1-4-8-17)18-9-5-2-6-10-18;1-2-6-17(7-3-1)16-23-20-10-11-21(24-14-12-22-13-15-24)19-9-5-4-8-18(19)20;1-20(2,3)19(23-12-10-22-11-13-23)18(21)17-9-8-15-6-4-5-7-16(15)14-17;1-18-8-9-20-16-6-7-17(21-12-10-19-11-13-21)15-5-3-2-4-14(15)16;17-16(12-19-9-7-18-8-10-19)15-6-5-13-3-1-2-4-14(13)11-15;1-16(2,3)15(19-11-9-18-10-12-19)14(17)13-7-5-4-6-8-13;1-4-5-6-18-16-13(2)11-15(12-14(16)3)19-9-7-17-8-10-19;1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16;13-12(11-4-2-1-3-5-11)10-15-8-6-14-7-9-15/h1-14,29H,15H2;4-5,8-11,17H,1-3,6-7,12-16H2;4-9,14,19H,10-13H2,1-3H3;2-7H,8-13H2,1H3;1-6,11H,7-10,12H2;4-8,15H,9-12H2,1-3H3;11-12H,4-10H2,1-3H3;4-7H,8-11H2,1-3H3;1-5H,6-10H2/q9*+1.

What are the key properties of 4-(4-butoxy-3,5-dimethylphenyl)-1,4-oxathian-4-ium;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;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;diphenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone?

4-(4-butoxy-3,5-dimethylphenyl)-1,4-oxathian-4-ium;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;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;diphenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone has a molecular weight of 2732.79 g/mol, XLogP of 31.38, 33 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-butoxy-3,5-dimethylphenyl)-1,4-oxathian-4-ium;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;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;diphenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone is sourced from PubChem (CID 158816693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).