2-[(2R)-thiiran-2-yl]acetonitrile

Details

• Internal ID: 2607661f-eaa7-4431-9869-3855a98c3d5f
• Taxonomy: Organoheterocyclic compounds > Thiiranes > Epithionitriles
• IUPAC Name: 2-[(2R)-thiiran-2-yl]acetonitrile
• SMILES (Canonical): C1C(S1)CC#N
• SMILES (Isomeric): C1[C@H](S1)CC#N
• InChI: InChI=1S/C4H5NS/c5-2-1-4-3-6-4/h4H,1,3H2/t4-/m1/s1
• InChI Key: BKIZJNMVTRYGSW-SCSAIBSYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₅NS
• Molecular Weight: 99.16 g/mol
• Exact Mass: 99.01427034 g/mol
• Topological Polar Surface Area (TPSA): 49.10 Ų
• XlogP: 0.40

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.59%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.11%	95.17%
CHEMBL2835	P23458	Tyrosine-protein kinase JAK1	83.35%	98.79%
CHEMBL3529	Q14164	Inhibitor of nuclear factor kappa B kinase epsilon subunit	83.06%	98.19%
CHEMBL1871	P10275	Androgen Receptor	82.22%	96.43%
CHEMBL226	P30542	Adenosine A1 receptor	82.17%	95.93%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	81.73%	97.03%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.50%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	81.14%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.01%	91.11%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 162870481
• LOTUS: LTS0247762
• wikiData: Q104937631