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Substance Name: Ethanethiol, 2-(4-(2,5-xylyl)butyl)amino-, hydrogen sulfate (ester)
RN: 21224-59-9
InChIKey: PVKPYRBMWORZPU-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C14-H23-N-O3-S2

Molecular Weight

  • 317.472
 
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Names and Synonyms

Synonyms

  • 2-((4-(2,5-Xylyl)butyl)amino)ethanethiol hydrogen sulfate (ester)
  • S-2-((4-(2,5-Xylyl)butyl)amino)ethyl thiosulfate
  • Thiosulfuric acid, S-(2-((4-(2,5-xylyl)butyl)amino)ethyl) ester

Systematic Name

  • Ethanethiol, 2-(4-(2,5-xylyl)butyl)amino-, hydrogen sulfate (ester)

Registry Numbers

CAS Registry Number

  • 21224-59-9

System Generated Number

  • 0021224599

Structure Descriptors

InChI

1S/C14H23NO3S2/c1-12-6-7-13(2)14(11-12)5-3-4-8-15-9-10-19-20(16,17)18/h6-7,11,15H,3-5,8-10H2,1-2H3,(H,16,17,18)

InChIKey

PVKPYRBMWORZPU-UHFFFAOYSA-N

Smiles

S(=O)(=O)(O)SCCNCCCCc1c(ccc(c1)C)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 20mg/kg (20mg/kg)   Journal of Medicinal Chemistry. Vol. 11, Pg. 1190, 1968.