Hexanenitrile, 6-(methylthio)-

Details

• Internal ID: e278cc06-0522-420b-a43c-601c32fac498
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Organic cyanides > Nitriles
• IUPAC Name: 6-methylsulfanylhexanenitrile
• SMILES (Canonical): CSCCCCCC#N
• SMILES (Isomeric): CSCCCCCC#N
• InChI: InChI=1S/C7H13NS/c1-9-7-5-3-2-4-6-8/h2-5,7H2,1H3
• InChI Key: ULSCBSNSXYDREI-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₃NS
• Molecular Weight: 143.25 g/mol
• Exact Mass: 143.07687059 g/mol
• Topological Polar Surface Area (TPSA): 49.10 Ų
• XlogP: 1.60

Synonyms

• 6-methylsulfanylhexanenitrile
• 72931-29-4
• 6-Methylthiohexanenitrile
• 6-methylthio hexanonitrile
• 5-Methylthiopentyl cyanide
• 6-(Methylthio)hexanenitrile
• 1-Cyano-5-(methylthio)pentane
• 6-(methylsulfanyl)hexanenitrile
• DTXSID70223224
• ULSCBSNSXYDREI-UHFFFAOYSA-N
• EN300-7325762
• Q63395250

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	91.73%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.95%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	84.90%	95.93%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.14%	95.17%
CHEMBL2885	P07451	Carbonic anhydrase III	83.84%	87.45%
CHEMBL1978	P11511	Cytochrome P450 19A1	82.86%	91.76%
CHEMBL1871	P10275	Androgen Receptor	80.34%	96.43%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.23%	99.17%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.17%	92.86%

Plants that contains it

• Aurinia sinuata
• Brassica napus

Cross-Links

• PubChem: 155939
• LOTUS: LTS0185239
• wikiData: Q63395250