S-n-butyl methanethiosulfinate

Details

• Internal ID: a9c2bc0e-1455-4585-b3b0-ef34da00afd3
• Taxonomy: Organic acids and derivatives > Thiosulfinic acid esters
• IUPAC Name: 1-methylsulfinylsulfanylbutane
• SMILES (Canonical): CCCCSS(=O)C
• SMILES (Isomeric): CCCCSS(=O)C
• InChI: InChI=1S/C5H12OS2/c1-3-4-5-7-8(2)6/h3-5H2,1-2H3
• InChI Key: CNIVRPRPTZFKJH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₁₂OS₂
• Molecular Weight: 152.30 g/mol
• Exact Mass: 152.03295735 g/mol
• Topological Polar Surface Area (TPSA): 61.60 Ų
• XlogP: 1.20

Synonyms

• CHEMBL454432
• SCHEMBL19172392
• InChI=1/C5H12OS2/c1-3-4-5-7-8(2)6/h3-5H2,1-2H

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
CHEMBL2581	P07339	Cathepsin D	92.28%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.09%	96.09%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	85.86%	85.94%
CHEMBL1978	P11511	Cytochrome P450 19A1	83.96%	91.76%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.41%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.22%	96.95%

Plants that contains it

• Allium siculum

Cross-Links

• PubChem: 11073618
• LOTUS: LTS0260611
• wikiData: Q104965884