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;1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium;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-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium

C128H155F3O13S11+8 — CID 157051148

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;1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium;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-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-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;1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium;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-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium (PubChem CID 157051148) has the molecular formula C128H155F3O13S11+8 and a molecular weight of 2311.37 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;1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium;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-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-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;1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium;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-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium
• PubChem CID: 157051148
• Molecular Formula: C128H155F3O13S11+8
• Molecular Weight: 2311.37 g/mol
• Exact Mass: 2308.83
• 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;1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium;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-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-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.COCCOc1ccc([S+]2CCSCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCOCC2)c2ccccc12.Oc1ccc([S+]2CCOCC2)c2ccccc12.Oc1ccc([S+]2CCSCC2)c2ccccc12
• InChI: InChI=1S/C18H23OS.C18H23S2.C17H21O3S.C17H21O2S2.C16H16F3O2S.C14H14O2S.C14H21O2S.C14H14OS2/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;1-18-8-9-19-16-6-7-17(21-12-10-20-11-13-21)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/h2*4-9H,10-13H2,1-3H3;2*2-7H,8-13H2,1H3;1-6H,7-11H2;1-6H,7-10H2;4-7H,8-11H2,1-3H3;1-6H,7-10H2/q5*+1;;+1;/p+2
• InChIKey: AAFIWNPYFWOAPL-UHFFFAOYSA-P
• XLogP: 27.95
• TPSA: 141.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2311.37
LogP ≤ 5	27.95
H-Bond Donors ≤ 5	2
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;1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium;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-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-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;1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium;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-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium (CID 157051148) 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;1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium;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-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-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;1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium;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-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-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;1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium;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-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-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.COCCOc1ccc([S+]2CCSCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCOCC2)c2ccccc12.Oc1ccc([S+]2CCOCC2)c2ccccc12.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;1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium;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-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium?

The InChIKey is AAFIWNPYFWOAPL-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H23OS.C18H23S2.C17H21O3S.C17H21O2S2.C16H16F3O2S.C14H14O2S.C14H21O2S.C14H14OS2/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;1-18-8-9-19-16-6-7-17(21-12-10-20-11-13-21)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/h2*4-9H,10-13H2,1-3H3;2*2-7H,8-13H2,1H3;1-6H,7-11H2;1-6H,7-10H2;4-7H,8-11H2,1-3H3;1-6H,7-10H2/q5*+1;;+1;/p+2.

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;1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium;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-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-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;1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium;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-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium has a molecular weight of 2311.37 g/mol, XLogP of 27.95, 19 rotatable bonds, 2 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;1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium;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-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium is sourced from PubChem (CID 157051148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).