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2-(N,N-Dimethylaminomethyl)thiophenol, (1, HL), is present as a non-zwitterionic aminothiol in the solid state, exhibiting an intramolecular S-H···N hydrogen bond. The S···N distances of the two independent molecules in the asymmetric unit are 2.929(10) and 3.050(10) Å. This structural feature is also present in an ab initio (MP2/6-31G*) optimized molecular structure. The investigation of the hydrogen bond by ab initio methods supports an n(N)-σ *(S-H) interaction as the reason for this bond type. On the basis of data from potentiometric acid-base titrations of a 0.01 M aqueous solution of [H 2 L]Cl with a 0.1 M aqueous solution of sodium hydroxide, values of 4.09±0.01 and 11.50±0.01 were obtained for pK a1  and pK a2  of [H 2 L] + . pK a1  is much smaller than pK a  of thiophenol while pK a2  is bigger than pK a  of benzyldimethylamine. The increased difference between pK a1  and pK a2  is attributed to the stabilization of HL by the intramolecular S-H···N hydrogen bond.

Cooperative Effects in Aminothiols: Acid-Base Equilibria and the Molecular Structure of 2-(N, N-Dimethylaminomethyl)thiophenol