8-(Methylthio)octylamine

Details

• Internal ID: c5c39e85-1815-40b1-8b27-ac00b529fa91
• Taxonomy: Organosulfur compounds > Thioethers > Dialkylthioethers
• IUPAC Name: 8-methylsulfanyloctan-1-amine
• SMILES (Canonical): CSCCCCCCCCN
• SMILES (Isomeric): CSCCCCCCCCN
• InChI: InChI=1S/C9H21NS/c1-11-9-7-5-3-2-4-6-8-10/h2-10H2,1H3
• InChI Key: FBFJELLIZHWAOM-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₂₁NS
• Molecular Weight: 175.34 g/mol
• Exact Mass: 175.13947085 g/mol
• Topological Polar Surface Area (TPSA): 51.30 Ų
• XlogP: 2.40

Synonyms

• 8-(METHYLSULFANYL)OCTAN-1-AMINE
• 98958-45-3
• methylthiooctylamine
• 8-methylthiooctylamine
• 8-MeS-octyl-NH2
• 8-methylsulfanyloctylamine
• 8-(methylsulfanyl)octylamine
• SCHEMBL9696018
• CHEBI:91159
• DTXSID00601056
• Q27163095

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	93.08%	96.09%
CHEMBL2885	P07451	Carbonic anhydrase III	92.92%	87.45%
CHEMBL4581	P52732	Kinesin-like protein 1	87.72%	93.18%
CHEMBL3038469	P24941	CDK2/Cyclin A	87.16%	91.38%
CHEMBL3492	P49721	Proteasome Macropain subunit	84.31%	90.24%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.69%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.29%	99.17%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 19892123
• LOTUS: LTS0199207
• wikiData: Q27163095