Malathion

C₁₀H₁₉O₆PS₂ — CID 4004

About Malathion

Malathion (PubChem CID 4004) has the molecular formula C₁₀H₁₉O₆PS₂ and a molecular weight of 330.36 g/mol. Its IUPAC name is diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate.

Molecular Properties

• Compound Name: Malathion
• PubChem CID: 4004
• Molecular Formula: C₁₀H₁₉O₆PS₂
• Molecular Weight: 330.36 g/mol
• Exact Mass: 330.04
• IUPAC Name: diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate
• SMILES: CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC
• InChI: InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3
• InChIKey: JXSJBGJIGXNWCI-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 71.06 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	330.36
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Malathion?

The IUPAC name of Malathion (CID 4004) is diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate.

What is the SMILES notation for Malathion?

The canonical SMILES for Malathion is CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC.

What is the InChIKey of Malathion?

The InChIKey is JXSJBGJIGXNWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3.

What are the key properties of Malathion?

Malathion has a molecular weight of 330.36 g/mol, XLogP of 2.12, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Malathion is sourced from PubChem (CID 4004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 4004 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1626 — approved-drug record (CC BY-SA 4.0)

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