Ethoxymethanedithioic acid;2-sulfanylpropanoic acid

C₆H₁₂O₃S₃ — CID 158327861

About Ethoxymethanedithioic acid;2-sulfanylpropanoic acid

Ethoxymethanedithioic acid;2-sulfanylpropanoic acid (PubChem CID 158327861) has the molecular formula C₆H₁₂O₃S₃ and a molecular weight of 228.36 g/mol. Its IUPAC name is ethoxymethanedithioic acid;2-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: Ethoxymethanedithioic acid;2-sulfanylpropanoic acid
• PubChem CID: 158327861
• Molecular Formula: C₆H₁₂O₃S₃
• Molecular Weight: 228.36 g/mol
• Exact Mass: 227.99
• IUPAC Name: ethoxymethanedithioic acid;2-sulfanylpropanoic acid
• SMILES: CC(S)C(=O)O.CCOC(=S)S
• InChI: InChI=1S/C3H6O2S.C3H6OS2/c1-2(6)3(4)5;1-2-4-3(5)6/h2,6H,1H3,(H,4,5);2H2,1H3,(H,5,6)
• InChIKey: GPQBXMJXORHLFA-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 46.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	228.36
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ethoxymethanedithioic acid;2-sulfanylpropanoic acid?

The IUPAC name of Ethoxymethanedithioic acid;2-sulfanylpropanoic acid (CID 158327861) is ethoxymethanedithioic acid;2-sulfanylpropanoic acid.

What is the SMILES notation for Ethoxymethanedithioic acid;2-sulfanylpropanoic acid?

The canonical SMILES for Ethoxymethanedithioic acid;2-sulfanylpropanoic acid is CC(S)C(=O)O.CCOC(=S)S.

What is the InChIKey of Ethoxymethanedithioic acid;2-sulfanylpropanoic acid?

The InChIKey is GPQBXMJXORHLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O2S.C3H6OS2/c1-2(6)3(4)5;1-2-4-3(5)6/h2,6H,1H3,(H,4,5);2H2,1H3,(H,5,6).

What are the key properties of Ethoxymethanedithioic acid;2-sulfanylpropanoic acid?

Ethoxymethanedithioic acid;2-sulfanylpropanoic acid has a molecular weight of 228.36 g/mol, XLogP of 1.63, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Ethoxymethanedithioic acid;2-sulfanylpropanoic acid is sourced from PubChem (CID 158327861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158327861 — identifiers, structure, computed properties (public domain)

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