Hydroxy-[2-methyl-4-(2-methylpropyl)nonan-4-yl]oxy-sulfanyl-sulfanylidene-λ5-phosphane

C₁₄H₃₁O₂PS₂ — CID 88785423

About Hydroxy-[2-methyl-4-(2-methylpropyl)nonan-4-yl]oxy-sulfanyl-sulfanylidene-λ5-phosphane

Hydroxy-[2-methyl-4-(2-methylpropyl)nonan-4-yl]oxy-sulfanyl-sulfanylidene-λ5-phosphane (PubChem CID 88785423) has the molecular formula C₁₄H₃₁O₂PS₂ and a molecular weight of 326.51 g/mol. Its IUPAC name is hydroxy-[2-methyl-4-(2-methylpropyl)nonan-4-yl]oxy-sulfanyl-sulfanylidene-λ5-phosphane.

Molecular Properties

• Compound Name: Hydroxy-[2-methyl-4-(2-methylpropyl)nonan-4-yl]oxy-sulfanyl-sulfanylidene-λ5-phosphane
• PubChem CID: 88785423
• Molecular Formula: C₁₄H₃₁O₂PS₂
• Molecular Weight: 326.51 g/mol
• Exact Mass: 326.15
• IUPAC Name: hydroxy-[2-methyl-4-(2-methylpropyl)nonan-4-yl]oxy-sulfanyl-sulfanylidene-λ5-phosphane
• SMILES: CCCCCC(CC(C)C)(CC(C)C)OP(O)(=S)S
• InChI: InChI=1S/C14H31O2PS2/c1-6-7-8-9-14(10-12(2)3,11-13(4)5)16-17(15,18)19/h12-13H,6-11H2,1-5H3,(H2,15,18,19)
• InChIKey: JYLTYAPLLFRKKF-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 29.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	326.51
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Hydroxy-[2-methyl-4-(2-methylpropyl)nonan-4-yl]oxy-sulfanyl-sulfanylidene-λ5-phosphane?

The IUPAC name of Hydroxy-[2-methyl-4-(2-methylpropyl)nonan-4-yl]oxy-sulfanyl-sulfanylidene-λ5-phosphane (CID 88785423) is hydroxy-[2-methyl-4-(2-methylpropyl)nonan-4-yl]oxy-sulfanyl-sulfanylidene-λ5-phosphane.

What is the SMILES notation for Hydroxy-[2-methyl-4-(2-methylpropyl)nonan-4-yl]oxy-sulfanyl-sulfanylidene-λ5-phosphane?

The canonical SMILES for Hydroxy-[2-methyl-4-(2-methylpropyl)nonan-4-yl]oxy-sulfanyl-sulfanylidene-λ5-phosphane is CCCCCC(CC(C)C)(CC(C)C)OP(O)(=S)S.

What is the InChIKey of Hydroxy-[2-methyl-4-(2-methylpropyl)nonan-4-yl]oxy-sulfanyl-sulfanylidene-λ5-phosphane?

The InChIKey is JYLTYAPLLFRKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31O2PS2/c1-6-7-8-9-14(10-12(2)3,11-13(4)5)16-17(15,18)19/h12-13H,6-11H2,1-5H3,(H2,15,18,19).

What are the key properties of Hydroxy-[2-methyl-4-(2-methylpropyl)nonan-4-yl]oxy-sulfanyl-sulfanylidene-λ5-phosphane?

Hydroxy-[2-methyl-4-(2-methylpropyl)nonan-4-yl]oxy-sulfanyl-sulfanylidene-λ5-phosphane has a molecular weight of 326.51 g/mol, XLogP of 5.56, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Hydroxy-[2-methyl-4-(2-methylpropyl)nonan-4-yl]oxy-sulfanyl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 88785423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 88785423 — identifiers, structure, computed properties (public domain)

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