Ethyl-[2-(2-methoxyethoxy)ethyl]-dimethylphosphanium;3-methylsulfanylpropanoate

C₁₃H₂₉O₄PS — CID 118645462

About Ethyl-[2-(2-methoxyethoxy)ethyl]-dimethylphosphanium;3-methylsulfanylpropanoate

Ethyl-[2-(2-methoxyethoxy)ethyl]-dimethylphosphanium;3-methylsulfanylpropanoate (PubChem CID 118645462) has the molecular formula C₁₃H₂₉O₄PS and a molecular weight of 312.41 g/mol. Its IUPAC name is ethyl-[2-(2-methoxyethoxy)ethyl]-dimethylphosphanium;3-methylsulfanylpropanoate.

Molecular Properties

• Compound Name: Ethyl-[2-(2-methoxyethoxy)ethyl]-dimethylphosphanium;3-methylsulfanylpropanoate
• PubChem CID: 118645462
• Molecular Formula: C₁₃H₂₉O₄PS
• Molecular Weight: 312.41 g/mol
• Exact Mass: 312.15
• IUPAC Name: ethyl-[2-(2-methoxyethoxy)ethyl]-dimethylphosphanium;3-methylsulfanylpropanoate
• SMILES: CC[P+](C)(C)CCOCCOC.CSCCC(=O)[O-]
• InChI: InChI=1S/C9H22O2P.C4H8O2S/c1-5-12(3,4)9-8-11-7-6-10-2;1-7-3-2-4(5)6/h5-9H2,1-4H3;2-3H2,1H3,(H,5,6)/q+1;/p-1
• InChIKey: SSWXHFWZQACLIF-UHFFFAOYSA-M
• XLogP: 1.44
• TPSA: 58.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	312.41
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ethyl-[2-(2-methoxyethoxy)ethyl]-dimethylphosphanium;3-methylsulfanylpropanoate?

The IUPAC name of Ethyl-[2-(2-methoxyethoxy)ethyl]-dimethylphosphanium;3-methylsulfanylpropanoate (CID 118645462) is ethyl-[2-(2-methoxyethoxy)ethyl]-dimethylphosphanium;3-methylsulfanylpropanoate.

What is the SMILES notation for Ethyl-[2-(2-methoxyethoxy)ethyl]-dimethylphosphanium;3-methylsulfanylpropanoate?

The canonical SMILES for Ethyl-[2-(2-methoxyethoxy)ethyl]-dimethylphosphanium;3-methylsulfanylpropanoate is CC[P+](C)(C)CCOCCOC.CSCCC(=O)[O-].

What is the InChIKey of Ethyl-[2-(2-methoxyethoxy)ethyl]-dimethylphosphanium;3-methylsulfanylpropanoate?

The InChIKey is SSWXHFWZQACLIF-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H22O2P.C4H8O2S/c1-5-12(3,4)9-8-11-7-6-10-2;1-7-3-2-4(5)6/h5-9H2,1-4H3;2-3H2,1H3,(H,5,6)/q+1;/p-1.

What are the key properties of Ethyl-[2-(2-methoxyethoxy)ethyl]-dimethylphosphanium;3-methylsulfanylpropanoate?

Ethyl-[2-(2-methoxyethoxy)ethyl]-dimethylphosphanium;3-methylsulfanylpropanoate has a molecular weight of 312.41 g/mol, XLogP of 1.44, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl-[2-(2-methoxyethoxy)ethyl]-dimethylphosphanium;3-methylsulfanylpropanoate is sourced from PubChem (CID 118645462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118645462 — identifiers, structure, computed properties (public domain)

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