CAS 80058-93-1

2-Isothiocyanato-1,3-bis(1-methylethyl)-5-phenoxybenzene

Description:

2-Isothiocyanato-1,3-bis(1-methylethyl)-5-phenoxybenzene, with the CAS number 80058-93-1, is an organic compound characterized by the presence of an isothiocyanate functional group, which is known for its reactivity and potential biological activity. This compound features a phenoxy group, indicating the presence of a phenol derivative, and is substituted with isopropyl groups, contributing to its hydrophobic characteristics. The isothiocyanate group is often associated with various biological activities, including potential anticancer properties and effects on cellular signaling pathways. The compound's structure suggests it may exhibit moderate to high lipophilicity, influencing its solubility in organic solvents rather than water. Additionally, compounds containing isothiocyanate groups are known for their pungent odor and can be toxic in certain concentrations. As with many organic compounds, safety precautions should be taken when handling this substance, including the use of appropriate personal protective equipment to mitigate exposure risks. Overall, 2-Isothiocyanato-1,3-bis(1-methylethyl)-5-phenoxybenzene represents a class of compounds with significant potential for research in medicinal chemistry and agrochemicals.

Formula: C₁₉H₂₁NOS

InChI: InChI=1S/C19H21NOS/c1-13(2)17-10-16(21-15-8-6-5-7-9-15)11-18(14(3)4)19(17)20-12-22/h5-11,13-14H,1-4H3

InChI key: InChIKey=ZZNJNNXQRSAGSP-UHFFFAOYSA-N

SMILES: N(=C=S)C1=C(C(C)C)C=C(OC2=CC=CC=C2)C=C1C(C)C

Synonyms:

• 1,3-Diisopropyl-2-isothiocyanato-5-phenoxybenzene
• 2-Isothiocyanato-1,3-bis(1-methylethyl)-5-phenoxybenzene
• 4-Phenoxy-2，6-Diisopropyl Phenyl Isothiocyanate
• Benzene, 2-isothiocyanato-1,3-bis(1-methylethyl)-5-phenoxy-