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

C130H165F3O8S13+8 — CID 163578457

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

1-(4-tert-butylnaphthalen-1-yl)-1,4-dithian-1-ium;4-(4-tert-butylnaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-tert-butylphenyl)-1,4-dithian-1-ium;4-(1,4-dithian-1-ium-1-yl)naphthalen-1-ol;1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-dithian-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium (PubChem CID 163578457) has the molecular formula C130H165F3O8S13+8 and a molecular weight of 2329.61 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;1-(4-tert-butylphenyl)-1,4-dithian-1-ium;4-(1,4-dithian-1-ium-1-yl)naphthalen-1-ol;1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-dithian-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-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;1-(4-tert-butylphenyl)-1,4-dithian-1-ium;4-(1,4-dithian-1-ium-1-yl)naphthalen-1-ol;1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-dithian-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium
• PubChem CID: 163578457
• Molecular Formula: C130H165F3O8S13+8
• Molecular Weight: 2329.61 g/mol
• Exact Mass: 2326.88
• IUPAC Name: 1-(4-tert-butylnaphthalen-1-yl)-1,4-dithian-1-ium;4-(4-tert-butylnaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-tert-butylphenyl)-1,4-dithian-1-ium;4-(1,4-dithian-1-ium-1-yl)naphthalen-1-ol;1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-dithian-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium
• SMILES: CC(C)(C)Oc1ccc([S+]2CCSCC2)cc1.CC(C)(C)c1ccc([S+]2CCOCC2)c2ccccc12.CC(C)(C)c1ccc([S+]2CCSCC2)c2ccccc12.CC(C)(C)c1ccc([S+]2CCSCC2)cc1.COCCOc1ccc([S+]2CCCCC2)c2ccccc12.COCCOc1ccc([S+]2CCSCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCCC2)c2ccccc12.Oc1ccc([S+]2CCSCC2)c2ccccc12
• InChI: InChI=1S/C18H23O2S.C18H23OS.C18H23S2.C17H18F3OS.C17H21O2S2.C14H14OS2.C14H21OS2.C14H21S2/c1-19-11-12-20-17-9-10-18(21-13-5-2-6-14-21)16-8-4-3-7-15(16)17;2*1-18(2,3)16-8-9-17(20-12-10-19-11-13-20)15-7-5-4-6-14(15)16;18-17(19,20)12-21-15-8-9-16(22-10-4-1-5-11-22)14-7-3-2-6-13(14)15;1-18-8-9-19-16-6-7-17(21-12-10-20-11-13-21)15-5-3-2-4-14(15)16;15-13-5-6-14(17-9-7-16-8-10-17)12-4-2-1-3-11(12)13;1-14(2,3)15-12-4-6-13(7-5-12)17-10-8-16-9-11-17;1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16/h3-4,7-10H,2,5-6,11-14H2,1H3;2*4-9H,10-13H2,1-3H3;2-3,6-9H,1,4-5,10-12H2;2-7H,8-13H2,1H3;1-6H,7-10H2;4-7H,8-11H2,1-3H3;4-7H,8-11H2,1-3H3/q5*+1;;2*+1/p+1
• InChIKey: GFNXAQHWAIYREZ-UHFFFAOYSA-O
• XLogP: 32.13
• TPSA: 84.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2329.61
LogP ≤ 5	32.13
H-Bond Donors ≤ 5	1
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 1-(4-tert-butylnaphthalen-1-yl)-1,4-dithian-1-ium;4-(4-tert-butylnaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-tert-butylphenyl)-1,4-dithian-1-ium;4-(1,4-dithian-1-ium-1-yl)naphthalen-1-ol;1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-dithian-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-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;1-(4-tert-butylphenyl)-1,4-dithian-1-ium;4-(1,4-dithian-1-ium-1-yl)naphthalen-1-ol;1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-dithian-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium (CID 163578457) is 1-(4-tert-butylnaphthalen-1-yl)-1,4-dithian-1-ium;4-(4-tert-butylnaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-tert-butylphenyl)-1,4-dithian-1-ium;4-(1,4-dithian-1-ium-1-yl)naphthalen-1-ol;1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-dithian-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-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;1-(4-tert-butylphenyl)-1,4-dithian-1-ium;4-(1,4-dithian-1-ium-1-yl)naphthalen-1-ol;1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-dithian-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-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;1-(4-tert-butylphenyl)-1,4-dithian-1-ium;4-(1,4-dithian-1-ium-1-yl)naphthalen-1-ol;1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-dithian-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium is CC(C)(C)Oc1ccc([S+]2CCSCC2)cc1.CC(C)(C)c1ccc([S+]2CCOCC2)c2ccccc12.CC(C)(C)c1ccc([S+]2CCSCC2)c2ccccc12.CC(C)(C)c1ccc([S+]2CCSCC2)cc1.COCCOc1ccc([S+]2CCCCC2)c2ccccc12.COCCOc1ccc([S+]2CCSCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCCC2)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;1-(4-tert-butylphenyl)-1,4-dithian-1-ium;4-(1,4-dithian-1-ium-1-yl)naphthalen-1-ol;1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-dithian-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium?

The InChIKey is GFNXAQHWAIYREZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H23O2S.C18H23OS.C18H23S2.C17H18F3OS.C17H21O2S2.C14H14OS2.C14H21OS2.C14H21S2/c1-19-11-12-20-17-9-10-18(21-13-5-2-6-14-21)16-8-4-3-7-15(16)17;2*1-18(2,3)16-8-9-17(20-12-10-19-11-13-20)15-7-5-4-6-14(15)16;18-17(19,20)12-21-15-8-9-16(22-10-4-1-5-11-22)14-7-3-2-6-13(14)15;1-18-8-9-19-16-6-7-17(21-12-10-20-11-13-21)15-5-3-2-4-14(15)16;15-13-5-6-14(17-9-7-16-8-10-17)12-4-2-1-3-11(12)13;1-14(2,3)15-12-4-6-13(7-5-12)17-10-8-16-9-11-17;1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16/h3-4,7-10H,2,5-6,11-14H2,1H3;2*4-9H,10-13H2,1-3H3;2-3,6-9H,1,4-5,10-12H2;2-7H,8-13H2,1H3;1-6H,7-10H2;4-7H,8-11H2,1-3H3;4-7H,8-11H2,1-3H3/q5*+1;;2*+1/p+1.

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;1-(4-tert-butylphenyl)-1,4-dithian-1-ium;4-(1,4-dithian-1-ium-1-yl)naphthalen-1-ol;1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-dithian-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium?

1-(4-tert-butylnaphthalen-1-yl)-1,4-dithian-1-ium;4-(4-tert-butylnaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-tert-butylphenyl)-1,4-dithian-1-ium;4-(1,4-dithian-1-ium-1-yl)naphthalen-1-ol;1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-dithian-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium has a molecular weight of 2329.61 g/mol, XLogP of 32.13, 19 rotatable bonds, 1 hydrogen bond donors, and 13 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;1-(4-tert-butylphenyl)-1,4-dithian-1-ium;4-(1,4-dithian-1-ium-1-yl)naphthalen-1-ol;1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-dithian-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium is sourced from PubChem (CID 163578457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).