Prop-2-enyl-propoxy-sulfanylidene-lambda4-sulfane

Details

• Internal ID: 01e619dd-2108-41c8-8885-6621eaf2834f
• Taxonomy: Organosulfur compounds > Allyl sulfur compounds
• IUPAC Name: prop-2-enyl-propoxy-sulfanylidene-lambda4-sulfane
• SMILES (Canonical): CCCOS(=S)CC=C
• SMILES (Isomeric): CCCOS(=S)CC=C
• InChI: InChI=1S/C6H12OS2/c1-3-5-7-9(8)6-4-2/h4H,2-3,5-6H2,1H3
• InChI Key: CBKJSCUZWDFWJB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₂OS₂
• Molecular Weight: 164.30 g/mol
• Exact Mass: 164.03295735 g/mol
• Topological Polar Surface Area (TPSA): 60.50 Ų
• XlogP: 4.20

Synonyms

There are no found synonyms.

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
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.40%	95.17%
CHEMBL2885	P07451	Carbonic anhydrase III	87.96%	87.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.26%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.96%	89.34%
CHEMBL2581	P07339	Cathepsin D	85.51%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.04%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.80%	97.25%
CHEMBL1907	P15144	Aminopeptidase N	81.42%	93.31%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	80.13%	80.78%

Plants that contains it

• Allium sativum

Cross-Links

• PubChem: 163192642
• LOTUS: LTS0111586
• wikiData: Q104952460