6-Bromo-2-methyl-sulfanyl-1,3-benzo-thia-zole

Acta Crystallogr Sect E Struct Rep Online. 2011 Dec 1;67(Pt 12):o3446-7. doi: 10.1107/S160053681105015X. Epub 2011 Nov 25.

Abstract

The title mol-ecule, C(8)H(6)BrNS(2), is almost planar with a dihedral angle of 0.9 (1)° between the benzene and thia-zole rings. The values of the geometry-based index of aromaticity (HOMA) and the nucleus-independent chemical shift (NICS) for the two cyclic fragments of the title mol-ecule are 0.95 and -9.61, respectively, for the benzene ring, and 0.69 and -7.71, respectively, for the thia-zole ring. They show that the benzene ring exhibits substanti-ally higher cyclic π-electron delocalization than the thia-zole ring. Comparison with other similar benzothia-zole fragments reveals a similar trend.