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2-Mercaptobenzo[d]thiazole-6-carbonitrile

  • CAS No. 315228-79-6

  • Cat. No. CS-0005518
  • Purity≥96%
  • MDL No.MFCD11845316

*For research and further manufacturing use only, not for direct human use.

2-Mercaptobenzo[d]thiazole-6-carbonitrile|CS-0005518

Structure of 315228-79-6

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General Information

  • CAS No. 315228-79-6
  • Cat. No. CS-0005518
  • Purity ≥96%
  • MDL No. MFCD11845316
  • Storage 4°C
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₄N₂S₂
  • Molecular Weight 192.26
  • Synonym(s) 6-Benzothiazolecarbonitrile,2,3-dihydro-2-thioxo-(9CI)
  • SMILES N#CC1=CC=C2NC(SC2=C1)=S

Description

2-Mercaptobenzo[d]thiazole-6-carbonitrile features a fused heterocyclic core integrating a thiol group and a nitrile moiety, enabling robust coordination in metal-ligand systems. This scaffold delivers enhanced stability under ambient conditions and facilitates efficient coupling in synthetic transformations. The electron-deficient ring system supports selective reactivity in catalytic processes and materials assembly.

Application

2-Mercaptobenzo[d]thiazole-6-carbonitrile serves as a versatile heterocyclic building block in medicinal chemistry and materials science. Its dual functionality—thiol and nitrile groups—enables robust metal coordination and selective derivatization, facilitating the construction of bioactive scaffolds and ligands. The molecule exhibits good bench stability and compatibility with standard coupling reactions, simplifying purification and integration into complex synthetic sequences.

Safety Information

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GHS Pictogram :
GHS No : GHS07
Signal Word : Warning
UN#: N/A
Class : N/A
Packing Group : N/A
Hazard Statements : H302-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

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Computational Chemistry Data

  • TPSA   39.58
  • LogP   2.83057
  • H_Acceptors   3
  • H_Donors   1
  • Rotatable_Bonds   0

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