5-chloro-2-(3,4,4-trifluorobut-3-ene-1-sulfinyl)-1,3-thiazole

• ChemBase ID: 164675
• Molecular Formular: C7H5ClF3NOS2
• Molecular Mass: 275.6989096
• Monoisotopic Mass: 274.94531813
• SMILES: c1nc(sc1Cl)S(=O)CCC(=C(F)F)F
• Canonical SMILES: FC(=C(F)F)CCS(=O)c1ncc(s1)Cl
• InChI: InChI=1S/C7H5ClF3NOS2/c8-5-3-12-7(14-5)15(13)2-1-4(9)6(10)11/h3H,1-2H2
• InChIKey: OZKFECQBGFGHIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(3,4,4-trifluorobut-3-ene-1-sulfinyl)-1,3-thiazole
• IUPAC Traditional name: 5-chloro-2-(3,4,4-trifluorobut-3-ene-1-sulfinyl)-1,3-thiazole
• Synonyms: 5-Chloro-2-[(3,4,4-trifluoro-3-buten-1-yl)sulfinyl]thiazole; 5-Chloro-2-[(3,4,4-trifluoro-3-butenyl)sulfinyl]thiazole

Database IDs

• CAS Number: 318290-97-0
• PubChem SID: 162258810
• PubChem CID: 11471369

CALCULATED PROPERTIES

• Acid pKa: 16.711687
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7177129
• LogD (pH = 7.4): 1.7177129
• Log P: 1.7177129
• Molar Refractivity: 64.3237 cm^3
• Polarizability: 20.51144 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C421760

5-Chloro-2-[(3,4,4-trifluoro-3-butenyl)sulfinyl]thiazole is used as nematicide.

REFERENCES

• Opperman, C., et al.: J. Nematol., 22, 481 (1990)
• Singh, B., et al.: Appl. Environ. Microbiol., 69, 7035 (1990)
• Pantelelis, I., et al.: J. Agric. Food Chem., 54, 6783 (1990)