4-(4-butoxy-3,5-dimethylphenyl)-1,4-oxathian-4-ium;4-(4-butoxynaphthalen-1-yl)-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-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;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-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium

C146H188F3O18S9+9 — CID 157260055

About 4-(4-butoxy-3,5-dimethylphenyl)-1,4-oxathian-4-ium;4-(4-butoxynaphthalen-1-yl)-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-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;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-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium

4-(4-butoxy-3,5-dimethylphenyl)-1,4-oxathian-4-ium;4-(4-butoxynaphthalen-1-yl)-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-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;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-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium (PubChem CID 157260055) has the molecular formula C146H188F3O18S9+9 and a molecular weight of 2576.69 g/mol. Its IUPAC name is 4-(4-butoxy-3,5-dimethylphenyl)-1,4-oxathian-4-ium;4-(4-butoxynaphthalen-1-yl)-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-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;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-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium.

Molecular Properties

• Compound Name: 4-(4-butoxy-3,5-dimethylphenyl)-1,4-oxathian-4-ium;4-(4-butoxynaphthalen-1-yl)-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-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;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-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium
• PubChem CID: 157260055
• Molecular Formula: C146H188F3O18S9+9
• Molecular Weight: 2576.69 g/mol
• Exact Mass: 2574.12
• IUPAC Name: 4-(4-butoxy-3,5-dimethylphenyl)-1,4-oxathian-4-ium;4-(4-butoxynaphthalen-1-yl)-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-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;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-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium
• SMILES: CC(C)(C)C(C(=O)c1ccccc1)[S+]1CCOCC1.CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CCCCOc1c(C)cc([S+]2CCOCC2)cc1C.CCCCOc1ccc([S+]2CCOCC2)c2ccccc12.COCCOc1ccc([S+]2CCOCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCOCC2)c2ccccc12.O=C(C[S+]1CCOCC1)c1ccc2ccccc2c1.O=C(C[S+]1CCOCC1)c1ccccc1.c1ccc2c([S+]3CCOCC3)ccc(OCC3CCCCC3)c2c1
• InChI: InChI=1S/C21H27O2S.C18H23O2S.C17H21O3S.C16H16F3O2S.C16H17O2S.C16H23O2S.C16H25O2S.C14H21OS.C12H15O2S/c1-2-6-17(7-3-1)16-23-20-10-11-21(24-14-12-22-13-15-24)19-9-5-4-8-18(19)20;1-2-3-10-20-17-8-9-18(21-13-11-19-12-14-21)16-7-5-4-6-15(16)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(18,19)11-21-14-5-6-15(22-9-7-20-8-10-22)13-4-2-1-3-12(13)14;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/h4-5,8-11,17H,1-3,6-7,12-16H2;4-9H,2-3,10-14H2,1H3;2-7H,8-13H2,1H3;1-6H,7-11H2;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: AXIRCMRNNRDLBC-UHFFFAOYSA-N
• XLogP: 29.10
• TPSA: 189.66 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 32
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2576.69
LogP ≤ 5	29.10
H-Bond Donors ≤ 5	0
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-butoxynaphthalen-1-yl)-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-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;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-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium?

The IUPAC name of 4-(4-butoxy-3,5-dimethylphenyl)-1,4-oxathian-4-ium;4-(4-butoxynaphthalen-1-yl)-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-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;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-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium (CID 157260055) is 4-(4-butoxy-3,5-dimethylphenyl)-1,4-oxathian-4-ium;4-(4-butoxynaphthalen-1-yl)-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-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;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-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium.

What is the SMILES notation for 4-(4-butoxy-3,5-dimethylphenyl)-1,4-oxathian-4-ium;4-(4-butoxynaphthalen-1-yl)-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-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;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-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium?

The canonical SMILES for 4-(4-butoxy-3,5-dimethylphenyl)-1,4-oxathian-4-ium;4-(4-butoxynaphthalen-1-yl)-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-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;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-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium is CC(C)(C)C(C(=O)c1ccccc1)[S+]1CCOCC1.CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CCCCOc1c(C)cc([S+]2CCOCC2)cc1C.CCCCOc1ccc([S+]2CCOCC2)c2ccccc12.COCCOc1ccc([S+]2CCOCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCOCC2)c2ccccc12.O=C(C[S+]1CCOCC1)c1ccc2ccccc2c1.O=C(C[S+]1CCOCC1)c1ccccc1.c1ccc2c([S+]3CCOCC3)ccc(OCC3CCCCC3)c2c1.

What is the InChIKey of 4-(4-butoxy-3,5-dimethylphenyl)-1,4-oxathian-4-ium;4-(4-butoxynaphthalen-1-yl)-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-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;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-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium?

The InChIKey is AXIRCMRNNRDLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27O2S.C18H23O2S.C17H21O3S.C16H16F3O2S.C16H17O2S.C16H23O2S.C16H25O2S.C14H21OS.C12H15O2S/c1-2-6-17(7-3-1)16-23-20-10-11-21(24-14-12-22-13-15-24)19-9-5-4-8-18(19)20;1-2-3-10-20-17-8-9-18(21-13-11-19-12-14-21)16-7-5-4-6-15(16)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(18,19)11-21-14-5-6-15(22-9-7-20-8-10-22)13-4-2-1-3-12(13)14;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/h4-5,8-11,17H,1-3,6-7,12-16H2;4-9H,2-3,10-14H2,1H3;2-7H,8-13H2,1H3;1-6H,7-11H2;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-butoxynaphthalen-1-yl)-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-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;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-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium?

4-(4-butoxy-3,5-dimethylphenyl)-1,4-oxathian-4-ium;4-(4-butoxynaphthalen-1-yl)-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-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;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-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium has a molecular weight of 2576.69 g/mol, XLogP of 29.10, 32 rotatable bonds, 0 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-butoxynaphthalen-1-yl)-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-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;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-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium is sourced from PubChem (CID 157260055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).