1,3-bis(propan-2-yl) 2-[(2H4)-1,3-dithiolan-2-ylidene]propanedioate

• ChemBase ID: 171613
• Molecular Formular: C12H18O4S2
• Molecular Mass: 290.39892
• Monoisotopic Mass: 290.06465106
• SMILES: C(OC(=O)C(=C1SCCS1)C(=O)OC(C)C)(C)C
• Canonical SMILES: CC(OC(=O)C(=C1SCCS1)C(=O)OC(C)C)C
• InChI: InChI=1S/C12H18O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h7-8H,5-6H2,1-4H3
• InChIKey: UFHLMYOGRXOCSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(propan-2-yl) 2-[(^2H₄)-1,3-dithiolan-2-ylidene]propanedioate
• IUPAC Traditional name: 1,3-diisopropyl 2-[(^2H₄)-1,3-dithiolan-2-ylidene]propanedioate
• Synonyms: 2-(1,3-Dithiolan-2-ylidene-d4)propanedioic Acid1,3-Bis(1-methylethyl) Ester; 1,3-(Dithiolan-2-ylidene-d4)propanedioic Acid Bis(1-methylethyl) Ester; Diisopropyl 1,3-Dithiolan-2-ylidenemalonate-d4; Fuji-one-d4; PT (pesticide)-d4; NKK 100-d4; NNF 109-d4; Isoprothiolane-d4

Database IDs

• PubChem SID: 164227523
• PubChem CID: 71749487

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2232316
• LogD (pH = 7.4): 3.2232316
• Log P: 3.2232316
• Molar Refractivity: 84.4883 cm^3
• Polarizability: 29.592754 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - I874302

Labelled Isoprothiolane, a dithiolane pesticide. Isoprothiolane is commonly used in agriculture as a fungicide to control planthoppers and blast disease in rice plants.

REFERENCES

• Chin, K.M.: Malay. Agric. J., 50, 221 (1975)
• Ikeda, Y. et al.: Biosci. Biotech. Biochem., 57, 288 (1975)
• Nakamura, H.: Rev. Plant Prot. Res., 10, 1 (1975)
• Reddy, A.P.K. et al.: Pesticide, 22, 21 (1975)