Malotilate

C₁₂H₁₆O₄S₂ — CID 4006

About Malotilate

Malotilate (PubChem CID 4006) has the molecular formula C₁₂H₁₆O₄S₂ and a molecular weight of 288.39 g/mol. Its IUPAC name is dipropan-2-yl 2-(1,3-dithiol-2-ylidene)propanedioate.

Molecular Properties

• Compound Name: Malotilate
• PubChem CID: 4006
• Molecular Formula: C₁₂H₁₆O₄S₂
• Molecular Weight: 288.39 g/mol
• Exact Mass: 288.05
• IUPAC Name: dipropan-2-yl 2-(1,3-dithiol-2-ylidene)propanedioate
• SMILES: CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1
• InChI: InChI=1S/C12H16O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h5-8H,1-4H3
• InChIKey: YPIQVCUJEKAZCP-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 52.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	288.39
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Malotilate?

The IUPAC name of Malotilate (CID 4006) is dipropan-2-yl 2-(1,3-dithiol-2-ylidene)propanedioate.

What is the SMILES notation for Malotilate?

The canonical SMILES for Malotilate is CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1.

What is the InChIKey of Malotilate?

The InChIKey is YPIQVCUJEKAZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h5-8H,1-4H3.

What are the key properties of Malotilate?

Malotilate has a molecular weight of 288.39 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Malotilate is sourced from PubChem (CID 4006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 4006 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1627 — approved-drug record (CC BY-SA 4.0)

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