Acta Cryst. (2004). E60, o225-o227  [ doi:10.1107/S1600536804000753 ]

2-Chloroethyl ethyl sulfide: a mustard gas analogue

A. Zawadski and S. Parsons

Abstract: 2-Chloroethyl ethyl sulfide (Cl-CH₂-CH₂-S-CH₂-CH₃ or C₄H₉ClS) is used as an analogue for mustard gas in biomedical studies. The Cl-C-C-S and the two C-C-S-C torsion angles are -177.38  (9), 83.17  (14) and 73.81  (16)°, respectively, and are similar to values that have been predicted, by ab initio quantum calculations, for the corresponding parameters in mustard gas. There are no strong intermolecular interactions, and the packing in the crystal structure bears some resemblance to hexagonal close packing.

Online 17 January 2004

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