4-(4-butoxy-3,5-dimethylphenyl)-1,4-oxathian-4-ium;4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium

C133H163F3O13S8+8 — CID 159574893

About 4-(4-butoxy-3,5-dimethylphenyl)-1,4-oxathian-4-ium;4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;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;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium (PubChem CID 159574893) has the molecular formula C133H163F3O13S8+8 and a molecular weight of 2283.28 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;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;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;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium
• PubChem CID: 159574893
• Molecular Formula: C133H163F3O13S8+8
• Molecular Weight: 2283.28 g/mol
• Exact Mass: 2280.98
• IUPAC Name: 4-(4-butoxy-3,5-dimethylphenyl)-1,4-oxathian-4-ium;4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium
• SMILES: CCCCOc1c(C)cc([S+]2CCOCC2)cc1C.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CCCCOc1ccc([S+]2CCOCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCOCC2)c2ccccc12.O=C(C[S+]1CCCC1)c1ccc2ccccc2c1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCOCC1)c1ccc2ccccc2c1.c1ccc2c([S+]3CCOCC3)ccc(OCC3CCCCC3)c2c1
• InChI: InChI=1S/C21H27O2S.C18H23O2S.C18H23OS.C16H16F3O2S.C16H17O2S.C16H25O2S.C16H17OS.C12H15OS/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;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;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;1-4-5-6-18-16-13(2)11-15(12-14(16)3)19-9-7-17-8-10-19;17-16(12-18-9-3-4-10-18)15-8-7-13-5-1-2-6-14(13)11-15;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h4-5,8-11,17H,1-3,6-7,12-16H2;4-9H,2-3,10-14H2,1H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;1-6H,7-11H2;1-6,11H,7-10,12H2;11-12H,4-10H2,1-3H3;1-2,5-8,11H,3-4,9-10,12H2;1-3,6-7H,4-5,8-10H2/q8*+1
• InChIKey: MIGVLEDUQFQRMQ-UHFFFAOYSA-N
• XLogP: 29.29
• TPSA: 143.51 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2283.28
LogP ≤ 5	29.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;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;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium (CID 159574893) is 4-(4-butoxy-3,5-dimethylphenyl)-1,4-oxathian-4-ium;4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;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;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;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;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium is CCCCOc1c(C)cc([S+]2CCOCC2)cc1C.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CCCCOc1ccc([S+]2CCOCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCOCC2)c2ccccc12.O=C(C[S+]1CCCC1)c1ccc2ccccc2c1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCOCC1)c1ccc2ccccc2c1.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;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium?

The InChIKey is MIGVLEDUQFQRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27O2S.C18H23O2S.C18H23OS.C16H16F3O2S.C16H17O2S.C16H25O2S.C16H17OS.C12H15OS/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;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;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;1-4-5-6-18-16-13(2)11-15(12-14(16)3)19-9-7-17-8-10-19;17-16(12-18-9-3-4-10-18)15-8-7-13-5-1-2-6-14(13)11-15;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h4-5,8-11,17H,1-3,6-7,12-16H2;4-9H,2-3,10-14H2,1H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;1-6H,7-11H2;1-6,11H,7-10,12H2;11-12H,4-10H2,1-3H3;1-2,5-8,11H,3-4,9-10,12H2;1-3,6-7H,4-5,8-10H2/q8*+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;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;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;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium has a molecular weight of 2283.28 g/mol, XLogP of 29.29, 31 rotatable bonds, 0 hydrogen bond donors, and 13 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;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium is sourced from PubChem (CID 159574893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).