1,4-diethyl 2-{[methoxy(methylsulfanyl)phosphoryl]sulfanyl}butanedioate

• ChemBase ID: 127900
• Molecular Formular: C10H19O6PS2
• Molecular Mass: 330.358021
• Monoisotopic Mass: 330.03606696
• SMILES: CCOC(=O)CC(C(=O)OCC)SP(=O)(OC)SC
• Canonical SMILES: CCOC(=O)CC(C(=O)OCC)SP(=O)(SC)OC
• InChI: InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(13,14-3)18-4/h8H,5-7H2,1-4H3
• InChIKey: LPQDGVLVYVULMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diethyl 2-{[methoxy(methylsulfanyl)phosphoryl]sulfanyl}butanedioate
• IUPAC Traditional name: isomalathion
• Synonyms: S-Methylmalathion; Isomalathion

Database IDs

• CAS Number: 3344-12-5
• PubChem SID: 162222217
• PubChem CID: 91529
• Wikipedia Title: Isomalathion

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.488182
• LogD (pH = 7.4): 1.488182
• Log P: 1.488182
• Molar Refractivity: 76.7181 cm^3
• Polarizability: 31.064367 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true