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Substance Name: Caffeine, 8-(decylthio)-
RN: 25837-26-7
InChIKey: BVEBFAGNKHKOOC-UHFFFAOYSA-N

Molecular Formula

  • C18-H30-N4-O2-S

Molecular Weight

  • 366.527
 
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Names and Synonyms

Synonyms

  • 8-(Decylthio)caffeine
  • NSC 81489

Systematic Name

  • Caffeine, 8-(decylthio)-

Registry Numbers

CAS Registry Number

  • 25837-26-7

System Generated Number

  • 0025837267

Structure Descriptors

InChI

1S/C18H30N4O2S/c1-5-6-7-8-9-10-11-12-13-25-17-19-15-14(20(17)2)16(23)22(4)18(24)21(15)3/h5-13H2,1-4H3

InChIKey

BVEBFAGNKHKOOC-UHFFFAOYSA-N

Smiles

c12c(nc(n1C)SCCCCCCCCCC)n(c(=O)n(c2=O)C)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 180mg/kg (180mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02445,