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Substance Name: 1,3-Hexanedione, 2-(1,3-dithiol-2-ylidene)-5-methyl-1-phenyl-
RN: 100673-12-9
InChIKey: JBIQLHINADMORY-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C16-H16-O2-S2

Molecular Weight

  • 304.4324
 
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Names and Synonyms

Synonym

  • 2-(1,3-Dithiol-2-ylidene)-5-methyl-1-phenyl-1,3-hexanedione

Systematic Name

  • 1,3-Hexanedione, 2-(1,3-dithiol-2-ylidene)-5-methyl-1-phenyl-

Registry Numbers

CAS Registry Number

  • 100673-12-9

System Generated Number

  • 0100673129

Structure Descriptors

InChI

1S/C16H16O2S2/c1-11(2)10-13(17)14(16-19-8-9-20-16)15(18)12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3

InChIKey

JBIQLHINADMORY-UHFFFAOYSA-N

Smiles

CC(C)CC(=O)C(=C1SC=CS1)C(=O)c2ccccc2

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 2gm/kg (2000mg/kg)   United States Patent Document. Vol. #4668799,