1-(Prop-2-enyldisulfanyl)-3-prop-2-enylsulfinylprop-1-ene

Details

• Internal ID: 57197f8b-f7f8-4e80-8266-f84936148753
• Taxonomy: Organosulfur compounds > Sulfoxides
• IUPAC Name: 1-(prop-2-enyldisulfanyl)-3-prop-2-enylsulfinylprop-1-ene
• SMILES (Canonical): C=CCSSC=CCS(=O)CC=C
• SMILES (Isomeric): C=CCSSC=CCS(=O)CC=C
• InChI: InChI=1S/C9H14OS3/c1-3-6-11-12-7-5-9-13(10)8-4-2/h3-5,7H,1-2,6,8-9H2
• InChI Key: IXELFRRANAOWSF-UHFFFAOYSA-N
• Popularity: 132 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₄OS₃
• Molecular Weight: 234.40 g/mol
• Exact Mass: 234.02067859 g/mol
• Topological Polar Surface Area (TPSA): 86.90 Ų
• XlogP: 1.70

Synonyms

• (E/Z)-Ajoene
• 4,5,9-Trithiadodeca-1,6,11-triene 9-oxide
• 1-(prop-2-enyldisulfanyl)-3-prop-2-enylsulfinylprop-1-ene
• DTXSID10893965
• NCI60_004938
• 4,5,9-trithiadodeca-1,6,11-triene-9-oxide

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.23%	89.34%
CHEMBL1829	O15379	Histone deacetylase 3	80.43%	95.00%

Plants that contains it

• Allium sativum

Cross-Links

• PubChem: 72373
• LOTUS: LTS0097898
• wikiData: Q81987798