2-Oxo-10-methylthiodecanoic acid

Details

• Internal ID: 9fb2bf5d-d94d-4e46-b8d4-dbe825d00d3c
• Taxonomy: Organic acids and derivatives > Keto acids and derivatives > Medium-chain keto acids and derivatives
• IUPAC Name: 10-methylsulfanyl-2-oxodecanoic acid
• SMILES (Canonical): CSCCCCCCCCC(=O)C(=O)O
• SMILES (Isomeric): CSCCCCCCCCC(=O)C(=O)O
• InChI: InChI=1S/C11H20O3S/c1-15-9-7-5-3-2-4-6-8-10(12)11(13)14/h2-9H2,1H3,(H,13,14)
• InChI Key: IEZWLIJBCDCGEU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₀O₃S
• Molecular Weight: 232.34 g/mol
• Exact Mass: 232.11331567 g/mol
• Topological Polar Surface Area (TPSA): 79.70 Ų
• XlogP: 3.00

Synonyms

• 10-Methylthio-2-decanoic acid
• SCHEMBL20855304
• CHEBI:80977
• C17232
• Q27154945

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
CHEMBL3060	Q9Y345	Glycine transporter 2	92.86%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.58%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	91.17%	83.82%
CHEMBL2581	P07339	Cathepsin D	88.21%	98.95%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 44237296
• LOTUS: LTS0140412
• wikiData: Q27154945