1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thian-1-ium;[4-(2-methoxyethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;[4-(methoxymethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium

C104H131F3O12S6+6 — CID 157178520

About 1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thian-1-ium;[4-(2-methoxyethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;[4-(methoxymethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium

1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thian-1-ium;[4-(2-methoxyethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;[4-(methoxymethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium (PubChem CID 157178520) has the molecular formula C104H131F3O12S6+6 and a molecular weight of 1822.58 g/mol. Its IUPAC name is 1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thian-1-ium;[4-(2-methoxyethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;[4-(methoxymethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium.

Molecular Properties

• Compound Name: 1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thian-1-ium;[4-(2-methoxyethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;[4-(methoxymethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
• PubChem CID: 157178520
• Molecular Formula: C104H131F3O12S6+6
• Molecular Weight: 1822.58 g/mol
• Exact Mass: 1820.79
• IUPAC Name: 1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thian-1-ium;[4-(2-methoxyethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;[4-(methoxymethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
• SMILES: CCCCC[SH+]c1ccc(OCCOC)c2ccccc12.CCCCC[SH+]c1ccc(OCOC)c2ccccc12.COCCOCCOc1ccc([S+]2CCCCC2)c2ccccc12.COCCOc1ccc([S+]2CCCC2)c2ccccc12.COCOc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12
• InChI: InChI=1S/C20H27O3S.C18H24O2S.C17H21O2S.C17H22O2S.C16H16F3OS.C16H19O2S/c1-21-11-12-22-13-14-23-19-9-10-20(24-15-5-2-6-16-24)18-8-4-3-7-17(18)19;1-3-4-7-14-21-18-11-10-17(20-13-12-19-2)15-8-5-6-9-16(15)18;1-18-10-11-19-16-8-9-17(20-12-4-5-13-20)15-7-3-2-6-14(15)16;1-3-4-7-12-20-17-11-10-16(19-13-18-2)14-8-5-6-9-15(14)17;17-16(18,19)11-20-14-7-8-15(21-9-3-4-10-21)13-6-2-1-5-12(13)14;1-17-12-18-15-8-9-16(19-10-4-5-11-19)14-7-3-2-6-13(14)15/h3-4,7-10H,2,5-6,11-16H2,1H3;5-6,8-11H,3-4,7,12-14H2,1-2H3;2-3,6-9H,4-5,10-13H2,1H3;5-6,8-11H,3-4,7,12-13H2,1-2H3;1-2,5-8H,3-4,9-11H2;2-3,6-9H,4-5,10-12H2,1H3/q+1;;+1;;2*+1/p+2
• InChIKey: AOHLKXHHFHATRC-UHFFFAOYSA-P
• XLogP: 24.24
• TPSA: 110.76 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 37
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1822.58
LogP ≤ 5	24.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thian-1-ium;[4-(2-methoxyethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;[4-(methoxymethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium?

The IUPAC name of 1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thian-1-ium;[4-(2-methoxyethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;[4-(methoxymethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium (CID 157178520) is 1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thian-1-ium;[4-(2-methoxyethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;[4-(methoxymethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium.

What is the SMILES notation for 1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thian-1-ium;[4-(2-methoxyethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;[4-(methoxymethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium?

The canonical SMILES for 1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thian-1-ium;[4-(2-methoxyethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;[4-(methoxymethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium is CCCCC[SH+]c1ccc(OCCOC)c2ccccc12.CCCCC[SH+]c1ccc(OCOC)c2ccccc12.COCCOCCOc1ccc([S+]2CCCCC2)c2ccccc12.COCCOc1ccc([S+]2CCCC2)c2ccccc12.COCOc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.

What is the InChIKey of 1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thian-1-ium;[4-(2-methoxyethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;[4-(methoxymethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium?

The InChIKey is AOHLKXHHFHATRC-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H27O3S.C18H24O2S.C17H21O2S.C17H22O2S.C16H16F3OS.C16H19O2S/c1-21-11-12-22-13-14-23-19-9-10-20(24-15-5-2-6-16-24)18-8-4-3-7-17(18)19;1-3-4-7-14-21-18-11-10-17(20-13-12-19-2)15-8-5-6-9-16(15)18;1-18-10-11-19-16-8-9-17(20-12-4-5-13-20)15-7-3-2-6-14(15)16;1-3-4-7-12-20-17-11-10-16(19-13-18-2)14-8-5-6-9-15(14)17;17-16(18,19)11-20-14-7-8-15(21-9-3-4-10-21)13-6-2-1-5-12(13)14;1-17-12-18-15-8-9-16(19-10-4-5-11-19)14-7-3-2-6-13(14)15/h3-4,7-10H,2,5-6,11-16H2,1H3;5-6,8-11H,3-4,7,12-14H2,1-2H3;2-3,6-9H,4-5,10-13H2,1H3;5-6,8-11H,3-4,7,12-13H2,1-2H3;1-2,5-8H,3-4,9-11H2;2-3,6-9H,4-5,10-12H2,1H3/q+1;;+1;;2*+1/p+2.

What are the key properties of 1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thian-1-ium;[4-(2-methoxyethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;[4-(methoxymethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium?

1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thian-1-ium;[4-(2-methoxyethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;[4-(methoxymethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium has a molecular weight of 1822.58 g/mol, XLogP of 24.24, 37 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thian-1-ium;[4-(2-methoxyethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;[4-(methoxymethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium is sourced from PubChem (CID 157178520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).