4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-(4-methoxynaphthalen-1-yl)-1,4-dithian-1-ium;methyl 4-(1,4-oxathian-4-ium-4-yl)benzoate;1-phenyl-1,4-dithian-1-ium

C58H72O6S6+4 — CID 159626625

About 4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-(4-methoxynaphthalen-1-yl)-1,4-dithian-1-ium;methyl 4-(1,4-oxathian-4-ium-4-yl)benzoate;1-phenyl-1,4-dithian-1-ium

4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-(4-methoxynaphthalen-1-yl)-1,4-dithian-1-ium;methyl 4-(1,4-oxathian-4-ium-4-yl)benzoate;1-phenyl-1,4-dithian-1-ium (PubChem CID 159626625) has the molecular formula C58H72O6S6+4 and a molecular weight of 1057.61 g/mol. Its IUPAC name is 4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-(4-methoxynaphthalen-1-yl)-1,4-dithian-1-ium;methyl 4-(1,4-oxathian-4-ium-4-yl)benzoate;1-phenyl-1,4-dithian-1-ium.

Molecular Properties

• Compound Name: 4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-(4-methoxynaphthalen-1-yl)-1,4-dithian-1-ium;methyl 4-(1,4-oxathian-4-ium-4-yl)benzoate;1-phenyl-1,4-dithian-1-ium
• PubChem CID: 159626625
• Molecular Formula: C58H72O6S6+4
• Molecular Weight: 1057.61 g/mol
• Exact Mass: 1056.36
• IUPAC Name: 4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-(4-methoxynaphthalen-1-yl)-1,4-dithian-1-ium;methyl 4-(1,4-oxathian-4-ium-4-yl)benzoate;1-phenyl-1,4-dithian-1-ium
• SMILES: COC(=O)c1ccc([S+]2CCOCC2)cc1.COc1ccc([S+]2CCSCC2)c2ccccc12.c1ccc([S+]2CCSCC2)cc1.c1ccc2c([S+]3CCOCC3)ccc(OCC3CCCCC3)c2c1
• InChI: InChI=1S/C21H27O2S.C15H17OS2.C12H15O3S.C10H13S2/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;1-16-14-6-7-15(18-10-8-17-9-11-18)13-5-3-2-4-12(13)14;1-14-12(13)10-2-4-11(5-3-10)16-8-6-15-7-9-16;1-2-4-10(5-3-1)12-8-6-11-7-9-12/h4-5,8-11,17H,1-3,6-7,12-16H2;2-7H,8-11H2,1H3;2-5H,6-9H2,1H3;1-5H,6-9H2/q4*+1
• InChIKey: MOOQWDLCEUIETK-UHFFFAOYSA-N
• XLogP: 12.27
• TPSA: 63.22 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1057.61
LogP ≤ 5	12.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-(4-methoxynaphthalen-1-yl)-1,4-dithian-1-ium;methyl 4-(1,4-oxathian-4-ium-4-yl)benzoate;1-phenyl-1,4-dithian-1-ium?

The IUPAC name of 4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-(4-methoxynaphthalen-1-yl)-1,4-dithian-1-ium;methyl 4-(1,4-oxathian-4-ium-4-yl)benzoate;1-phenyl-1,4-dithian-1-ium (CID 159626625) is 4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-(4-methoxynaphthalen-1-yl)-1,4-dithian-1-ium;methyl 4-(1,4-oxathian-4-ium-4-yl)benzoate;1-phenyl-1,4-dithian-1-ium.

What is the SMILES notation for 4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-(4-methoxynaphthalen-1-yl)-1,4-dithian-1-ium;methyl 4-(1,4-oxathian-4-ium-4-yl)benzoate;1-phenyl-1,4-dithian-1-ium?

The canonical SMILES for 4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-(4-methoxynaphthalen-1-yl)-1,4-dithian-1-ium;methyl 4-(1,4-oxathian-4-ium-4-yl)benzoate;1-phenyl-1,4-dithian-1-ium is COC(=O)c1ccc([S+]2CCOCC2)cc1.COc1ccc([S+]2CCSCC2)c2ccccc12.c1ccc([S+]2CCSCC2)cc1.c1ccc2c([S+]3CCOCC3)ccc(OCC3CCCCC3)c2c1.

What is the InChIKey of 4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-(4-methoxynaphthalen-1-yl)-1,4-dithian-1-ium;methyl 4-(1,4-oxathian-4-ium-4-yl)benzoate;1-phenyl-1,4-dithian-1-ium?

The InChIKey is MOOQWDLCEUIETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27O2S.C15H17OS2.C12H15O3S.C10H13S2/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;1-16-14-6-7-15(18-10-8-17-9-11-18)13-5-3-2-4-12(13)14;1-14-12(13)10-2-4-11(5-3-10)16-8-6-15-7-9-16;1-2-4-10(5-3-1)12-8-6-11-7-9-12/h4-5,8-11,17H,1-3,6-7,12-16H2;2-7H,8-11H2,1H3;2-5H,6-9H2,1H3;1-5H,6-9H2/q4*+1.

What are the key properties of 4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-(4-methoxynaphthalen-1-yl)-1,4-dithian-1-ium;methyl 4-(1,4-oxathian-4-ium-4-yl)benzoate;1-phenyl-1,4-dithian-1-ium?

4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-(4-methoxynaphthalen-1-yl)-1,4-dithian-1-ium;methyl 4-(1,4-oxathian-4-ium-4-yl)benzoate;1-phenyl-1,4-dithian-1-ium has a molecular weight of 1057.61 g/mol, XLogP of 12.27, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-(4-methoxynaphthalen-1-yl)-1,4-dithian-1-ium;methyl 4-(1,4-oxathian-4-ium-4-yl)benzoate;1-phenyl-1,4-dithian-1-ium is sourced from PubChem (CID 159626625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).