1-[5-(butoxymethyl)naphthalen-1-yl]thiolan-1-ium

C₁₉H₂₅OS+ — CID 156624350

About 1-[5-(butoxymethyl)naphthalen-1-yl]thiolan-1-ium

1-[5-(butoxymethyl)naphthalen-1-yl]thiolan-1-ium (PubChem CID 156624350) has the molecular formula C₁₉H₂₅OS+ and a molecular weight of 301.48 g/mol. Its IUPAC name is 1-[5-(butoxymethyl)naphthalen-1-yl]thiolan-1-ium.

Molecular Properties

• Compound Name: 1-[5-(butoxymethyl)naphthalen-1-yl]thiolan-1-ium
• PubChem CID: 156624350
• Molecular Formula: C₁₉H₂₅OS+
• Molecular Weight: 301.48 g/mol
• Exact Mass: 301.16
• IUPAC Name: 1-[5-(butoxymethyl)naphthalen-1-yl]thiolan-1-ium
• SMILES: CCCCOCc1cccc2c([S+]3CCCC3)cccc12
• InChI: InChI=1S/C19H25OS/c1-2-3-12-20-15-16-8-6-10-18-17(16)9-7-11-19(18)21-13-4-5-14-21/h6-11H,2-5,12-15H2,1H3/q+1
• InChIKey: VACFNPALHZJFNW-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	301.48
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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-[5-(butoxymethyl)naphthalen-1-yl]thiolan-1-ium?

The IUPAC name of 1-[5-(butoxymethyl)naphthalen-1-yl]thiolan-1-ium (CID 156624350) is 1-[5-(butoxymethyl)naphthalen-1-yl]thiolan-1-ium.

What is the SMILES notation for 1-[5-(butoxymethyl)naphthalen-1-yl]thiolan-1-ium?

The canonical SMILES for 1-[5-(butoxymethyl)naphthalen-1-yl]thiolan-1-ium is CCCCOCc1cccc2c([S+]3CCCC3)cccc12.

What is the InChIKey of 1-[5-(butoxymethyl)naphthalen-1-yl]thiolan-1-ium?

The InChIKey is VACFNPALHZJFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25OS/c1-2-3-12-20-15-16-8-6-10-18-17(16)9-7-11-19(18)21-13-4-5-14-21/h6-11H,2-5,12-15H2,1H3/q+1.

What are the key properties of 1-[5-(butoxymethyl)naphthalen-1-yl]thiolan-1-ium?

1-[5-(butoxymethyl)naphthalen-1-yl]thiolan-1-ium has a molecular weight of 301.48 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(butoxymethyl)naphthalen-1-yl]thiolan-1-ium is sourced from PubChem (CID 156624350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156624350 — identifiers, structure, computed properties (public domain)

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