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

C90H115O12S5+5 — CID 159685687

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

1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thian-1-ium;1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thiolan-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium (PubChem CID 159685687) has the molecular formula C90H115O12S5+5 and a molecular weight of 1549.23 g/mol. Its IUPAC name is 1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thian-1-ium;1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thiolan-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium.

Molecular Properties

• Compound Name: 1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thian-1-ium;1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thiolan-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium
• PubChem CID: 159685687
• Molecular Formula: C90H115O12S5+5
• Molecular Weight: 1549.23 g/mol
• Exact Mass: 1547.70
• IUPAC Name: 1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thian-1-ium;1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thiolan-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium
• SMILES: COCCOCCOc1ccc([S+]2CCCC2)c2ccccc12.COCCOCCOc1ccc([S+]2CCCCC2)c2ccccc12.COCCOc1ccc([S+]2CCCC2)c2ccccc12.COCCOc1ccc([S+]2CCCCC2)c2ccccc12.COCOc1ccc([S+]2CCCC2)c2ccccc12
• InChI: InChI=1S/C20H27O3S.C19H25O3S.C18H23O2S.C17H21O2S.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;1-20-10-11-21-12-13-22-18-8-9-19(23-14-4-5-15-23)17-7-3-2-6-16(17)18;1-19-11-12-20-17-9-10-18(21-13-5-2-6-14-21)16-8-4-3-7-15(16)17;1-18-10-11-19-16-8-9-17(20-12-4-5-13-20)15-7-3-2-6-14(15)16;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;2-3,6-9H,4-5,10-15H2,1H3;3-4,7-10H,2,5-6,11-14H2,1H3;2-3,6-9H,4-5,10-13H2,1H3;2-3,6-9H,4-5,10-12H2,1H3/q5*+1
• InChIKey: MVTNHQOXHSDPCJ-UHFFFAOYSA-N
• XLogP: 18.95
• TPSA: 110.76 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1549.23
LogP ≤ 5	18.95
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'}

Frequently Asked Questions

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

The IUPAC name of 1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thian-1-ium;1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thiolan-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium (CID 159685687) is 1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thian-1-ium;1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thiolan-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium.

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

The canonical SMILES for 1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thian-1-ium;1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thiolan-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium is COCCOCCOc1ccc([S+]2CCCC2)c2ccccc12.COCCOCCOc1ccc([S+]2CCCCC2)c2ccccc12.COCCOc1ccc([S+]2CCCC2)c2ccccc12.COCCOc1ccc([S+]2CCCCC2)c2ccccc12.COCOc1ccc([S+]2CCCC2)c2ccccc12.

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

The InChIKey is MVTNHQOXHSDPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27O3S.C19H25O3S.C18H23O2S.C17H21O2S.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;1-20-10-11-21-12-13-22-18-8-9-19(23-14-4-5-15-23)17-7-3-2-6-16(17)18;1-19-11-12-20-17-9-10-18(21-13-5-2-6-14-21)16-8-4-3-7-15(16)17;1-18-10-11-19-16-8-9-17(20-12-4-5-13-20)15-7-3-2-6-14(15)16;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;2-3,6-9H,4-5,10-15H2,1H3;3-4,7-10H,2,5-6,11-14H2,1H3;2-3,6-9H,4-5,10-13H2,1H3;2-3,6-9H,4-5,10-12H2,1H3/q5*+1.

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

1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thian-1-ium;1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thiolan-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium has a molecular weight of 1549.23 g/mol, XLogP of 18.95, 30 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;1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thiolan-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium is sourced from PubChem (CID 159685687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).