3-Propylsulfanyl-1-(3-propylsulfanylbutyldisulfanyl)butane

Details

• Internal ID: f554eca8-7f6d-4761-9d6c-11a208df3006
• Taxonomy: Organosulfur compounds > Organic disulfides > Dialkyldisulfides
• IUPAC Name: 3-propylsulfanyl-1-(3-propylsulfanylbutyldisulfanyl)butane
• SMILES (Canonical): CCCSC(C)CCSSCCC(C)SCCC
• SMILES (Isomeric): CCCSC(C)CCSSCCC(C)SCCC
• InChI: InChI=1S/C14H30S4/c1-5-9-15-13(3)7-11-17-18-12-8-14(4)16-10-6-2/h13-14H,5-12H2,1-4H3
• InChI Key: YFMFMDPGDJJEGA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₃₀S₄
• Molecular Weight: 326.70 g/mol
• Exact Mass: 326.12303565 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 5.60

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.69%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.65%	98.95%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	85.64%	87.16%
CHEMBL2885	P07451	Carbonic anhydrase III	83.75%	87.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.44%	93.56%
CHEMBL1907	P15144	Aminopeptidase N	83.23%	93.31%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.30%	92.86%
CHEMBL226	P30542	Adenosine A1 receptor	80.74%	95.93%
CHEMBL2973	O75116	Rho-associated protein kinase 2	80.66%	96.73%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	80.61%	95.34%

Plants that contains it

• Allium ampeloprasum

Cross-Links

• PubChem: 163195821
• LOTUS: LTS0208981
• wikiData: Q105347679