1-(4-tert-butylnaphthalen-1-yl)-1,4-dithian-1-ium;4-(4-tert-butylnaphthalen-1-yl)-1,4-oxathian-4-ium;4-(1,4-dithian-1-ium-1-yl)naphthalen-1-ol;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-(2,4,6-trimethylphenyl)-1,4-oxathian-4-ium

C134H166F3O14S11+9 — CID 157423703

About 1-(4-tert-butylnaphthalen-1-yl)-1,4-dithian-1-ium;4-(4-tert-butylnaphthalen-1-yl)-1,4-oxathian-4-ium;4-(1,4-dithian-1-ium-1-yl)naphthalen-1-ol;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-(2,4,6-trimethylphenyl)-1,4-oxathian-4-ium

1-(4-tert-butylnaphthalen-1-yl)-1,4-dithian-1-ium;4-(4-tert-butylnaphthalen-1-yl)-1,4-oxathian-4-ium;4-(1,4-dithian-1-ium-1-yl)naphthalen-1-ol;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-(2,4,6-trimethylphenyl)-1,4-oxathian-4-ium (PubChem CID 157423703) has the molecular formula C134H166F3O14S11+9 and a molecular weight of 2410.52 g/mol. Its IUPAC name is 1-(4-tert-butylnaphthalen-1-yl)-1,4-dithian-1-ium;4-(4-tert-butylnaphthalen-1-yl)-1,4-oxathian-4-ium;4-(1,4-dithian-1-ium-1-yl)naphthalen-1-ol;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-(2,4,6-trimethylphenyl)-1,4-oxathian-4-ium.

Molecular Properties

• Compound Name: 1-(4-tert-butylnaphthalen-1-yl)-1,4-dithian-1-ium;4-(4-tert-butylnaphthalen-1-yl)-1,4-oxathian-4-ium;4-(1,4-dithian-1-ium-1-yl)naphthalen-1-ol;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-(2,4,6-trimethylphenyl)-1,4-oxathian-4-ium
• PubChem CID: 157423703
• Molecular Formula: C134H166F3O14S11+9
• Molecular Weight: 2410.52 g/mol
• Exact Mass: 2407.91
• IUPAC Name: 1-(4-tert-butylnaphthalen-1-yl)-1,4-dithian-1-ium;4-(4-tert-butylnaphthalen-1-yl)-1,4-oxathian-4-ium;4-(1,4-dithian-1-ium-1-yl)naphthalen-1-ol;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-(2,4,6-trimethylphenyl)-1,4-oxathian-4-ium
• SMILES: CC(C)(C)Oc1ccc([S+]2CCOCC2)cc1.CC(C)(C)c1ccc([S+]2CCOCC2)c2ccccc12.CC(C)(C)c1ccc([S+]2CCSCC2)c2ccccc12.COCCOc1ccc([S+]2CCOCC2)c2ccccc12.Cc1cc(C)c([S+]2CCOCC2)c(C)c1.FC(F)(F)COc1ccc([S+]2CCOCC2)c2ccccc12.Oc1ccc([S+]2CCOCC2)c2ccccc12.Oc1ccc([S+]2CCOCC2)cc1.Oc1ccc([S+]2CCSCC2)c2ccccc12
• InChI: InChI=1S/C18H23OS.C18H23S2.C17H21O3S.C16H16F3O2S.C14H14O2S.C14H21O2S.C14H14OS2.C13H19OS.C10H12O2S/c2*1-18(2,3)16-8-9-17(20-12-10-19-11-13-20)15-7-5-4-6-14(15)16;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;15-13-5-6-14(17-9-7-16-8-10-17)12-4-2-1-3-11(12)13;1-14(2,3)16-12-4-6-13(7-5-12)17-10-8-15-9-11-17;15-13-5-6-14(17-9-7-16-8-10-17)12-4-2-1-3-11(12)13;1-10-8-11(2)13(12(3)9-10)15-6-4-14-5-7-15;11-9-1-3-10(4-2-9)13-7-5-12-6-8-13/h2*4-9H,10-13H2,1-3H3;2-7H,8-13H2,1H3;1-6H,7-11H2;1-6H,7-10H2;4-7H,8-11H2,1-3H3;1-6H,7-10H2;8-9H,4-7H2,1-3H3;1-4H,5-8H2/q4*+1;;+1;;+1;/p+3
• InChIKey: BPSFKSIGAYCVNN-UHFFFAOYSA-Q
• XLogP: 28.38
• TPSA: 162.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2410.52
LogP ≤ 5	28.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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-tert-butylnaphthalen-1-yl)-1,4-dithian-1-ium;4-(4-tert-butylnaphthalen-1-yl)-1,4-oxathian-4-ium;4-(1,4-dithian-1-ium-1-yl)naphthalen-1-ol;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-(2,4,6-trimethylphenyl)-1,4-oxathian-4-ium?

The IUPAC name of 1-(4-tert-butylnaphthalen-1-yl)-1,4-dithian-1-ium;4-(4-tert-butylnaphthalen-1-yl)-1,4-oxathian-4-ium;4-(1,4-dithian-1-ium-1-yl)naphthalen-1-ol;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-(2,4,6-trimethylphenyl)-1,4-oxathian-4-ium (CID 157423703) is 1-(4-tert-butylnaphthalen-1-yl)-1,4-dithian-1-ium;4-(4-tert-butylnaphthalen-1-yl)-1,4-oxathian-4-ium;4-(1,4-dithian-1-ium-1-yl)naphthalen-1-ol;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-(2,4,6-trimethylphenyl)-1,4-oxathian-4-ium.

What is the SMILES notation for 1-(4-tert-butylnaphthalen-1-yl)-1,4-dithian-1-ium;4-(4-tert-butylnaphthalen-1-yl)-1,4-oxathian-4-ium;4-(1,4-dithian-1-ium-1-yl)naphthalen-1-ol;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-(2,4,6-trimethylphenyl)-1,4-oxathian-4-ium?

The canonical SMILES for 1-(4-tert-butylnaphthalen-1-yl)-1,4-dithian-1-ium;4-(4-tert-butylnaphthalen-1-yl)-1,4-oxathian-4-ium;4-(1,4-dithian-1-ium-1-yl)naphthalen-1-ol;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-(2,4,6-trimethylphenyl)-1,4-oxathian-4-ium is CC(C)(C)Oc1ccc([S+]2CCOCC2)cc1.CC(C)(C)c1ccc([S+]2CCOCC2)c2ccccc12.CC(C)(C)c1ccc([S+]2CCSCC2)c2ccccc12.COCCOc1ccc([S+]2CCOCC2)c2ccccc12.Cc1cc(C)c([S+]2CCOCC2)c(C)c1.FC(F)(F)COc1ccc([S+]2CCOCC2)c2ccccc12.Oc1ccc([S+]2CCOCC2)c2ccccc12.Oc1ccc([S+]2CCOCC2)cc1.Oc1ccc([S+]2CCSCC2)c2ccccc12.

What is the InChIKey of 1-(4-tert-butylnaphthalen-1-yl)-1,4-dithian-1-ium;4-(4-tert-butylnaphthalen-1-yl)-1,4-oxathian-4-ium;4-(1,4-dithian-1-ium-1-yl)naphthalen-1-ol;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-(2,4,6-trimethylphenyl)-1,4-oxathian-4-ium?

The InChIKey is BPSFKSIGAYCVNN-UHFFFAOYSA-Q. The full InChI is InChI=1S/C18H23OS.C18H23S2.C17H21O3S.C16H16F3O2S.C14H14O2S.C14H21O2S.C14H14OS2.C13H19OS.C10H12O2S/c2*1-18(2,3)16-8-9-17(20-12-10-19-11-13-20)15-7-5-4-6-14(15)16;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;15-13-5-6-14(17-9-7-16-8-10-17)12-4-2-1-3-11(12)13;1-14(2,3)16-12-4-6-13(7-5-12)17-10-8-15-9-11-17;15-13-5-6-14(17-9-7-16-8-10-17)12-4-2-1-3-11(12)13;1-10-8-11(2)13(12(3)9-10)15-6-4-14-5-7-15;11-9-1-3-10(4-2-9)13-7-5-12-6-8-13/h2*4-9H,10-13H2,1-3H3;2-7H,8-13H2,1H3;1-6H,7-11H2;1-6H,7-10H2;4-7H,8-11H2,1-3H3;1-6H,7-10H2;8-9H,4-7H2,1-3H3;1-4H,5-8H2/q4*+1;;+1;;+1;/p+3.

What are the key properties of 1-(4-tert-butylnaphthalen-1-yl)-1,4-dithian-1-ium;4-(4-tert-butylnaphthalen-1-yl)-1,4-oxathian-4-ium;4-(1,4-dithian-1-ium-1-yl)naphthalen-1-ol;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-(2,4,6-trimethylphenyl)-1,4-oxathian-4-ium?

1-(4-tert-butylnaphthalen-1-yl)-1,4-dithian-1-ium;4-(4-tert-butylnaphthalen-1-yl)-1,4-oxathian-4-ium;4-(1,4-dithian-1-ium-1-yl)naphthalen-1-ol;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-(2,4,6-trimethylphenyl)-1,4-oxathian-4-ium has a molecular weight of 2410.52 g/mol, XLogP of 28.38, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butylnaphthalen-1-yl)-1,4-dithian-1-ium;4-(4-tert-butylnaphthalen-1-yl)-1,4-oxathian-4-ium;4-(1,4-dithian-1-ium-1-yl)naphthalen-1-ol;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-(2,4,6-trimethylphenyl)-1,4-oxathian-4-ium is sourced from PubChem (CID 157423703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).