8-Methylthiooctanaldoxime

Details

• Internal ID: 4c2168e2-4ef1-429c-95aa-c212565dbc60
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Oximes > Aldoximes
• IUPAC Name: (NE)-N-(8-methylsulfanyloctylidene)hydroxylamine
• SMILES (Canonical): CSCCCCCCCC=NO
• SMILES (Isomeric): CSCCCCCCC/C=N/O
• InChI: InChI=1S/C9H19NOS/c1-12-9-7-5-3-2-4-6-8-10-11/h8,11H,2-7,9H2,1H3/b10-8+
• InChI Key: XKNUDVRSFJJTNT-CSKARUKUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₉NOS
• Molecular Weight: 189.32 g/mol
• Exact Mass: 189.11873540 g/mol
• Topological Polar Surface Area (TPSA): 57.90 Ų
• XlogP: 2.70

Synonyms

• (E)-8-(methylsulfanyl)octanal oxime
• 8-(methylsulfanyl)octanal oxime
• (E)-8-methylthiooctanaldoxime
• (1E)-8-methylthiooctanaldoxime
• SCHEMBL20855311
• (E)-8-(methylthio)octanaldoxime
• (E)-8-(methylthio)octanal oxime
• (E)-8-methylsulfanyloctanaldoxime
• CHEBI:134684
• (1E)-8-(methylthio)octanal oxime
• (1E)-8-methylsulfanyloctanaldoxime
• (1E)-8-(methylsulfanyl)octanal oxime
• C17251
• (NE)-N-(8-methylsulfanyloctylidene)hydroxylamine
• N-[(1E)-8-(methylsulfanyl)octylidene]hydroxylamine

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+]	89.37%	83.57%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.35%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.04%	96.09%
CHEMBL2885	P07451	Carbonic anhydrase III	86.31%	87.45%
CHEMBL2581	P07339	Cathepsin D	85.77%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	83.73%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.03%	91.11%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 25010745
• LOTUS: LTS0271676
• wikiData: Q74418265