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S-2-Amino-5-(dimethyl-ammonio)phenyl sulfothio-ate.

ABSTRACT: The title compound, C(8)H(12)N(2)O(3)S(2), has been isolated as an inter-mediate in the synthesis of methyl-ene blue dye, the best known phenothia-zine dye, and structurally characterized as a zwitterion. The crystal structure is dominated by inter-molecular N-H?O hydrogen bonds between the amine and sulfothio-ate groups, with graph-set motif C(9)R(2) (2)(8), involving anti-parallel chains and a centrosymmetric eight-membered ring. A hydrogen bond with graph-set motif R(2) (2)(14) between the ammonium and sulfothio-ate groups completes the two-dimensional network in the ab plane. Inter-molecular C-H?O hydrogen bonds are also present in the crystal.

SUBMITTER: Pavlovic G

PROVIDER: S-EPMC2969712 | biostudies-literature | 2009 May

REPOSITORIES: biostudies-literature

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S-2-Amino-5-(dimethyl-ammonio)phenyl sulfothio-ate.

Pavlović Gordana G Racané Livio L Tralić-Kulenović Vesna V

Acta crystallographica. Section E, Structure reports online 20090507 Pt 6

The title compound, C(8)H(12)N(2)O(3)S(2), has been isolated as an inter-mediate in the synthesis of methyl-ene blue dye, the best known phenothia-zine dye, and structurally characterized as a zwitterion. The crystal structure is dominated by inter-molecular N-H⋯O hydrogen bonds between the amine and sulfothio-ate groups, with graph-set motif C(9)R(2) (2)(8), involving anti-parallel chains and a centrosymmetric eight-membered ring. A hydrogen bond with graph-set motif R(2) (2)(14) between the am ...[more]

PMID: 21583084

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