3-but-3-en-1-ynyl-6-[(E)-pent-3-en-1-ynyl]dithiine

Details

• Internal ID: 41dca100-b8c8-46bc-a259-d0a35ff18a30
• Taxonomy: Organoheterocyclic compounds > Dithiins
• IUPAC Name: 3-but-3-en-1-ynyl-6-[(E)-pent-3-en-1-ynyl]dithiine
• SMILES (Canonical): CC=CC#CC1=CC=C(SS1)C#CC=C
• SMILES (Isomeric): C/C=C/C#CC1=CC=C(SS1)C#CC=C
• InChI: InChI=1S/C13H10S2/c1-3-5-7-9-13-11-10-12(14-15-13)8-6-4-2/h3-5,10-11H,2H2,1H3/b5-3+
• InChI Key: BRNWZEWZQOZQCQ-HWKANZROSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₀S₂
• Molecular Weight: 230.40 g/mol
• Exact Mass: 230.02239267 g/mol
• Topological Polar Surface Area (TPSA): 50.60 Ų
• XlogP: 4.10

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
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	93.62%	83.57%
CHEMBL4040	P28482	MAP kinase ERK2	88.16%	83.82%
CHEMBL2487	P05067	Beta amyloid A4 protein	85.75%	96.74%
CHEMBL221	P23219	Cyclooxygenase-1	83.34%	90.17%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	83.29%	80.96%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.64%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.36%	95.56%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	81.24%	96.42%
CHEMBL1951	P21397	Monoamine oxidase A	80.58%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	80.16%	94.73%

Plants that contains it

• Lepidaploa cotoneaster

Cross-Links

• PubChem: 92036830
• LOTUS: LTS0128975
• wikiData: Q104944937