7-(Methylsulfinyl)heptylamine

Details

• Internal ID: 38e40c12-b926-4a78-88e2-7be4c1131c1d
• Taxonomy: Organosulfur compounds > Sulfoxides
• IUPAC Name: 7-methylsulfinylheptan-1-amine
• SMILES (Canonical): CS(=O)CCCCCCCN
• SMILES (Isomeric): CS(=O)CCCCCCCN
• InChI: InChI=1S/C8H19NOS/c1-11(10)8-6-4-2-3-5-7-9/h2-9H2,1H3
• InChI Key: NEMIGFQIONIZCH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₉NOS
• Molecular Weight: 177.31 g/mol
• Exact Mass: 177.11873540 g/mol
• Topological Polar Surface Area (TPSA): 62.30 Ų
• XlogP: 0.40

Synonyms

• 7-methanesulfinylheptan-1-amine
• 7-MeSO-heptyl-NH2
• CHEBI:91155
• 7-(methanesulfinyl)heptan-1-amine
• 7-(methylsulfinyl)-1-aminoheptane
• Q27163091

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	93.69%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.35%	96.95%
CHEMBL4581	P52732	Kinesin-like protein 1	87.21%	93.18%
CHEMBL3038469	P24941	CDK2/Cyclin A	86.00%	91.38%
CHEMBL2885	P07451	Carbonic anhydrase III	85.88%	87.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.16%	91.11%
CHEMBL3492	P49721	Proteasome Macropain subunit	84.02%	90.24%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.65%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.52%	99.17%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 121232645
• LOTUS: LTS0185250
• wikiData: Q27163091