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COCONUT Compound

allyl propyl trisulfide

CNP0080526.0 · C6H12S3 · View on COCONUT ↗

2D Structure

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Identifiers

Nameallyl propyl trisulfide
IUPAC Name1-(allyltrisulfanyl)propane
COCONUT IDCNP0080526.0
CAS33922-73-5
InChIKeyIXJMGVJLUBBAQW-UHFFFAOYSA-N
InChIInChI=1S/C6H12S3/c1-3-5-7-9-8-6-4-2/h3H,1,4-6H2,2H3
SMILESC=CCSSSCCC

Properties

Molecular FormulaC6H12S3
Molecular Weight180.36
Exact Mass180.01011
Log P (ALogP)3.61
TPSA0.00
H-Bond Donors / Acceptors0 / 3
Rotatable Bonds6
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.35
NP-likeness1.51

Classification

NP PathwayFatty acids
NP SuperclassFatty acyls
NP ClassFatty alcohols
Chemical SuperclassOrganosulfur compounds
Chemical ClassOrganic trisulfides
Chemical SubclassOrganic trisulfides

Reported in GR-MAPs Plants

Azadirachta indica as “Azadirachta indica” in COCONUT

References (5)

  1. 10.1021/JF00083A035
  2. 10.1021/JF00125A014
  3. 10.1021/jf00125a014
  4. 10.1080/10412905.1991.9697935
  5. 10.1271/BBB.56.1865

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.