1-Isothiocyanatosilatrane derived from trisisopropanolamine: Synthesis, characterization, reactivity and theoretical studies

► 1-Isothiocyanato-3,7,10-trimethyl-2,8,9-trioxa-5-aza-1-sila-bicyclo[3.3.3.0]undecanes has been synthesized. ► The synthesized compound is very reactive due to presence of exocyclic -NCS moiety. ► The difference between the dative and covalent Si-N bond distance (0.229 Å) is minimal. ► X-ray crystal structure reveals that the molecule adopts trigonal bipyramidal geometry. ► The asymmetric unit contains two crystallographically independent molecules.