Iodo(trioctyl)-λ4-sulfane

C₂₄H₅₁IS — CID 156731954

About Iodo(trioctyl)-λ4-sulfane

Iodo(trioctyl)-λ4-sulfane (PubChem CID 156731954) has the molecular formula C₂₄H₅₁IS and a molecular weight of 498.64 g/mol. Its IUPAC name is iodo(trioctyl)-λ4-sulfane.

Molecular Properties

• Compound Name: Iodo(trioctyl)-λ4-sulfane
• PubChem CID: 156731954
• Molecular Formula: C₂₄H₅₁IS
• Molecular Weight: 498.64 g/mol
• Exact Mass: 498.28
• IUPAC Name: iodo(trioctyl)-λ4-sulfane
• SMILES: CCCCCCCCS(I)(CCCCCCCC)CCCCCCCC
• InChI: InChI=1S/C24H51IS/c1-4-7-10-13-16-19-22-26(25,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3
• InChIKey: KTDVDXUWIZSXCO-UHFFFAOYSA-N
• XLogP: 10.22
• TPSA: 0.00 Ų
• Rotatable Bonds: 21
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.64
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Iodo(trioctyl)-λ4-sulfane?

The IUPAC name of Iodo(trioctyl)-λ4-sulfane (CID 156731954) is iodo(trioctyl)-λ4-sulfane.

What is the SMILES notation for Iodo(trioctyl)-λ4-sulfane?

The canonical SMILES for Iodo(trioctyl)-λ4-sulfane is CCCCCCCCS(I)(CCCCCCCC)CCCCCCCC.

What is the InChIKey of Iodo(trioctyl)-λ4-sulfane?

The InChIKey is KTDVDXUWIZSXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51IS/c1-4-7-10-13-16-19-22-26(25,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3.

What are the key properties of Iodo(trioctyl)-λ4-sulfane?

Iodo(trioctyl)-λ4-sulfane has a molecular weight of 498.64 g/mol, XLogP of 10.22, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for Iodo(trioctyl)-λ4-sulfane is sourced from PubChem (CID 156731954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156731954 — identifiers, structure, computed properties (public domain)

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