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CAS 17701-76-7

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2-Isothiocyanato-2,4,4-trimethylpentane

Description:
2-Isothiocyanato-2,4,4-trimethylpentane is an organic compound characterized by the presence of an isothiocyanate functional group (-N=C=S) attached to a branched alkane structure. This compound features a five-carbon backbone with three methyl groups at the 2 and 4 positions, contributing to its steric bulk and unique reactivity. Isothiocyanates are known for their pungent odor and are often associated with various biological activities, including potential anticancer properties. The presence of the isothiocyanate group makes this compound reactive, particularly with nucleophiles, and it can participate in various chemical reactions, such as forming thioureas or reacting with amines. Additionally, compounds like this one are of interest in the field of medicinal chemistry and agrochemicals due to their potential applications in pharmaceuticals and as pest control agents. Safety considerations are important when handling isothiocyanates, as they can be irritants and have toxicological implications.
Formula:C9H17NS
InChI:InChI=1S/C9H17NS/c1-8(2,3)6-9(4,5)10-7-11/h6H2,1-5H3
InChI key:InChIKey=KUGHMFIBHMZICO-UHFFFAOYSA-N
SMILES:C(C(N=C=S)(C)C)C(C)(C)C
Synonyms:
  • 1,1,3,3-Tetramethylbutyl Isothiocyanate
  • 2-(Isothiocyanato)-2,4,4-trimethylpentane
  • Isothiocyanic acid, 1,1,3,3-tetramethylbutyl ester
  • NSC 65473
  • Pentane, 2-isothiocyanato-2,4,4-trimethyl-
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