2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl N-{[bis(2H9)butylamino]sulfanyl}-N-methylcarbamate

• ChemBase ID: 163681
• Molecular Formular: C20H32N2O3S
• Molecular Mass: 380.54468
• Monoisotopic Mass: 380.21336389
• SMILES: c1c2c(c(cc1)OC(=O)N(C)SN(CCCC)CCCC)OC(C2)(C)C
• Canonical SMILES: CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC
• InChI: InChI=1S/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17/h10-12H,6-9,13-15H2,1-5H3
• InChIKey: JLQUFIHWVLZVTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl N-{[bis(^2H₉)butylamino]sulfanyl}-N-methylcarbamate
• IUPAC Traditional name: 2,2-dimethyl-3H-1-benzofuran-7-yl N-{[bis(^2H₉)butylamino]sulfanyl}-N-methylcarbamate
• Synonyms: N-[(Dibutyl-d18-amino)thio]-N-methylcarbamic Acid 2,3-Dihydro-2,2-dimethyl-7-benzofuranyl Ester; FMC 35001-d18; Marshal-d18; Posse-d18; Versal-d18; Zaprawa Marshal-18; Carbosulfan-d18

Database IDs

• CAS Number: 1189903-75-0
• PubChem SID: 162257816
• PubChem CID: 46780174

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.1611667
• LogD (pH = 7.4): 5.1614933
• Log P: 5.161497
• Molar Refractivity: 106.19 cm^3
• Polarizability: 42.434383 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chlorofrom
• Apperance: Pale Yellow Oil

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - C177712

Insecticide.

REFERENCES

• Devine, G., et al.: Pestic. Sci., 55, 405 (1999)
• Ahmad, M., et al.: Pest Manag. Sci., 58, 203 (1999)
• El Kady, H., et al.: Pest Manag. Sci., 59, 865 (2003).