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This is an old revision of this page, as edited by Beetstra (talk | contribs) at 19:59, 16 February 2012 (Saving copy of the {{chembox}} taken from revid 457803667 of page Acibenzolar-S-methyl for the Chem/Drugbox validation project (updated: 'ChEBI', 'CASNo').). The present address (URL) is a permanent link to this revision, which may differ significantly from the current revision.

Revision as of 19:59, 16 February 2012 by Beetstra (talk | contribs) (Saving copy of the {{chembox}} taken from revid 457803667 of page Acibenzolar-S-methyl for the Chem/Drugbox validation project (updated: 'ChEBI', 'CASNo').)(diff) ← Previous revision | Latest revision (diff) | Newer revision → (diff)
This page contains a copy of the infobox ({{chembox}}) taken from revid 457803667 of page Acibenzolar-S-methyl with values updated to verified values.
Acibenzolar-S-methyl
Skeletal formula of acibenzolar-S-methyl
Skeletal formula of acibenzolar-S-methyl
Names
IUPAC name S-Methyl 1,2,3-benzothiadiazole-7-carbothioate
Systematic IUPAC name 1,2,3-Benzothiadiazol-7-yl(methylsulfanyl)methanone
Identifiers
3D model (JSmol)
ChEMBL
ChemSpider
EC Number
  • 420-050-0
MeSH S-methyl+benzo(1,2,3)thiadiazole-7-carbothioate
PubChem CID
InChI
  • InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3Key: UELITFHSCLAHKR-UHFFFAOYSA-N
  • InChI=1/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3Key: UELITFHSCLAHKR-UHFFFAOYAA
SMILES
  • CSC(=O)c1cccc2nnsc12
  • CSC(=O)C1=C2SN=NC2=CC=C1
Properties
Chemical formula C8H6N2OS2
Molar mass 210.27 g·mol
Appearance Pale, light orange, opaque crystals
Melting point 133 °C (271 °F; 406 K)
Solubility in water 7.7 mg dm
log P 2.741
Except where otherwise noted, data are given for materials in their standard state (at 25 °C , 100 kPa). ☒N verify (what is  ?) Infobox references
Tracking categories (test):
Chemical compound
  1. EPA Fact Sheet
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