3-[(2S)-thiiran-2-yl]propanenitrile

Details

• Internal ID: 592ae729-c683-40e7-89fe-9459b46eac17
• Taxonomy: Organoheterocyclic compounds > Thiiranes
• IUPAC Name: 3-[(2S)-thiiran-2-yl]propanenitrile
• SMILES (Canonical): C1C(S1)CCC#N
• SMILES (Isomeric): C1[C@@H](S1)CCC#N
• InChI: InChI=1S/C5H7NS/c6-3-1-2-5-4-7-5/h5H,1-2,4H2/t5-/m0/s1
• InChI Key: ZAGXORSINWAUSP-YFKPBYRVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₇NS
• Molecular Weight: 113.18 g/mol
• Exact Mass: 113.02992040 g/mol
• Topological Polar Surface Area (TPSA): 49.10 Ų
• XlogP: 0.80

Synonyms

There are no found synonyms.

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
CHEMBL3529	Q14164	Inhibitor of nuclear factor kappa B kinase epsilon subunit	91.38%	98.19%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.90%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.27%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	88.98%	95.93%
CHEMBL1871	P10275	Androgen Receptor	85.73%	96.43%
CHEMBL221	P23219	Cyclooxygenase-1	84.18%	90.17%
CHEMBL2835	P23458	Tyrosine-protein kinase JAK1	83.58%	98.79%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.64%	91.11%

Plants that contains it

• Brassica juncea
• Brassica napus

Cross-Links

• PubChem: 162985511
• LOTUS: LTS0221244
• wikiData: Q105369870