2-[(S)-methylsulfanylsulfinyl]pyridine

Details

• Internal ID: bcf45f8c-2d73-4a45-bdb4-e21b6bb04daf
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives
• IUPAC Name: 2-[(S)-methylsulfanylsulfinyl]pyridine
• SMILES (Canonical): CSS(=O)C1=CC=CC=N1
• SMILES (Isomeric): CS[S@](=O)C1=CC=CC=N1
• InChI: InChI=1S/C6H7NOS2/c1-9-10(8)6-4-2-3-5-7-6/h2-5H,1H3/t10-/m0/s1
• InChI Key: WKYZLOQGWIFQQP-JTQLQIEISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₇NOS₂
• Molecular Weight: 173.30 g/mol
• Exact Mass: 172.99690619 g/mol
• Topological Polar Surface Area (TPSA): 74.50 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
CHEMBL2039	P27338	Monoamine oxidase B	95.75%	92.51%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.02%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.43%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.44%	86.33%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.11%	93.10%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.76%	93.65%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.54%	95.56%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.90%	96.67%
CHEMBL3401	O75469	Pregnane X receptor	80.39%	94.73%

Plants that contains it

• Allium stipitatum

Cross-Links

• PubChem: 163014456
• LOTUS: LTS0075574
• wikiData: Q105307806