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3-Methyl-5-methyl­sulfanyl-1,3,4-thia­diazole-2(3H)-thione

The title compound, C(4)H(6)N(2)S(3), has two very similar mol­ecules per asymmetric unit. The nine non-H atoms in each mol­ecule are coplanar, both having comparable r.m.s. deviations of 0.002 Å. The main inter­est in the rather simple structure resides in a survey of very weak (in some cases, bord...

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Autores principales: Suarez, Sebastian A., Hazari, Saroj K. S., Ganguly, Biplab, Doctorovich, Fabio, G. Roy, Tapashi, Baggio, Ricardo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2012
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3470395/
https://www.ncbi.nlm.nih.gov/pubmed/23125808
http://dx.doi.org/10.1107/S1600536812040147
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author Suarez, Sebastian A.
Hazari, Saroj K. S.
Ganguly, Biplab
Doctorovich, Fabio
G. Roy, Tapashi
Baggio, Ricardo
author_facet Suarez, Sebastian A.
Hazari, Saroj K. S.
Ganguly, Biplab
Doctorovich, Fabio
G. Roy, Tapashi
Baggio, Ricardo
author_sort Suarez, Sebastian A.
collection PubMed
description The title compound, C(4)H(6)N(2)S(3), has two very similar mol­ecules per asymmetric unit. The nine non-H atoms in each mol­ecule are coplanar, both having comparable r.m.s. deviations of 0.002 Å. The main inter­est in the rather simple structure resides in a survey of very weak (in some cases, borderline) non-bonding inter­actions of various kinds, viz. S⋯S, C—H⋯π, π–π [centroid–centroid distance = 3.8958 (13) Å] and C—S⋯π [3.7271 (11) Å], which act as the major driving force for the arrangement of mol­ecules in the structure. The role of long, though highly directional, S⋯S contacts (d > 3.60 Å), and their relevance to the stability of the structure is discussed.
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spelling pubmed-34703952012-11-02 3-Methyl-5-methyl­sulfanyl-1,3,4-thia­diazole-2(3H)-thione Suarez, Sebastian A. Hazari, Saroj K. S. Ganguly, Biplab Doctorovich, Fabio G. Roy, Tapashi Baggio, Ricardo Acta Crystallogr Sect E Struct Rep Online Organic Papers The title compound, C(4)H(6)N(2)S(3), has two very similar mol­ecules per asymmetric unit. The nine non-H atoms in each mol­ecule are coplanar, both having comparable r.m.s. deviations of 0.002 Å. The main inter­est in the rather simple structure resides in a survey of very weak (in some cases, borderline) non-bonding inter­actions of various kinds, viz. S⋯S, C—H⋯π, π–π [centroid–centroid distance = 3.8958 (13) Å] and C—S⋯π [3.7271 (11) Å], which act as the major driving force for the arrangement of mol­ecules in the structure. The role of long, though highly directional, S⋯S contacts (d > 3.60 Å), and their relevance to the stability of the structure is discussed. International Union of Crystallography 2012-09-29 /pmc/articles/PMC3470395/ /pubmed/23125808 http://dx.doi.org/10.1107/S1600536812040147 Text en © Suarez et al. 2012 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Organic Papers
Suarez, Sebastian A.
Hazari, Saroj K. S.
Ganguly, Biplab
Doctorovich, Fabio
G. Roy, Tapashi
Baggio, Ricardo
3-Methyl-5-methyl­sulfanyl-1,3,4-thia­diazole-2(3H)-thione
title 3-Methyl-5-methyl­sulfanyl-1,3,4-thia­diazole-2(3H)-thione
title_full 3-Methyl-5-methyl­sulfanyl-1,3,4-thia­diazole-2(3H)-thione
title_fullStr 3-Methyl-5-methyl­sulfanyl-1,3,4-thia­diazole-2(3H)-thione
title_full_unstemmed 3-Methyl-5-methyl­sulfanyl-1,3,4-thia­diazole-2(3H)-thione
title_short 3-Methyl-5-methyl­sulfanyl-1,3,4-thia­diazole-2(3H)-thione
title_sort 3-methyl-5-methyl­sulfanyl-1,3,4-thia­diazole-2(3h)-thione
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3470395/
https://www.ncbi.nlm.nih.gov/pubmed/23125808
http://dx.doi.org/10.1107/S1600536812040147
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