[[diethyl(sulfidocarbothioyl)azaniumyl]methyl-diethylazaniumyl]methanedithioate

C₁₁H₂₂N₂S₄ — CID 87210715

About [[diethyl(sulfidocarbothioyl)azaniumyl]methyl-diethylazaniumyl]methanedithioate

[[diethyl(sulfidocarbothioyl)azaniumyl]methyl-diethylazaniumyl]methanedithioate (PubChem CID 87210715) has the molecular formula C₁₁H₂₂N₂S₄ and a molecular weight of 310.58 g/mol. Its IUPAC name is [[diethyl(sulfidocarbothioyl)azaniumyl]methyl-diethylazaniumyl]methanedithioate.

Molecular Properties

• Compound Name: [[diethyl(sulfidocarbothioyl)azaniumyl]methyl-diethylazaniumyl]methanedithioate
• PubChem CID: 87210715
• Molecular Formula: C₁₁H₂₂N₂S₄
• Molecular Weight: 310.58 g/mol
• Exact Mass: 310.07
• IUPAC Name: [[diethyl(sulfidocarbothioyl)azaniumyl]methyl-diethylazaniumyl]methanedithioate
• SMILES: CC[N+](CC)(C[N+](CC)(CC)C(=S)[S-])C(=S)[S-]
• InChI: InChI=1S/C11H22N2S4/c1-5-12(6-2,10(14)15)9-13(7-3,8-4)11(16)17/h5-9H2,1-4H3
• InChIKey: GLVDMBXSMTWAJW-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 0.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	310.58
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[diethyl(sulfidocarbothioyl)azaniumyl]methyl-diethylazaniumyl]methanedithioate?

The IUPAC name of [[diethyl(sulfidocarbothioyl)azaniumyl]methyl-diethylazaniumyl]methanedithioate (CID 87210715) is [[diethyl(sulfidocarbothioyl)azaniumyl]methyl-diethylazaniumyl]methanedithioate.

What is the SMILES notation for [[diethyl(sulfidocarbothioyl)azaniumyl]methyl-diethylazaniumyl]methanedithioate?

The canonical SMILES for [[diethyl(sulfidocarbothioyl)azaniumyl]methyl-diethylazaniumyl]methanedithioate is CC[N+](CC)(C[N+](CC)(CC)C(=S)[S-])C(=S)[S-].

What is the InChIKey of [[diethyl(sulfidocarbothioyl)azaniumyl]methyl-diethylazaniumyl]methanedithioate?

The InChIKey is GLVDMBXSMTWAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2S4/c1-5-12(6-2,10(14)15)9-13(7-3,8-4)11(16)17/h5-9H2,1-4H3.

What are the key properties of [[diethyl(sulfidocarbothioyl)azaniumyl]methyl-diethylazaniumyl]methanedithioate?

[[diethyl(sulfidocarbothioyl)azaniumyl]methyl-diethylazaniumyl]methanedithioate has a molecular weight of 310.58 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [[diethyl(sulfidocarbothioyl)azaniumyl]methyl-diethylazaniumyl]methanedithioate is sourced from PubChem (CID 87210715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 87210715 — identifiers, structure, computed properties (public domain)

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