2-[(S)-methylsulfanylmethylsulfanylsulfinyl]pyridine

Details

• Internal ID: 8054fdf5-ed8f-4039-bff1-0c93daf6633c
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives
• IUPAC Name: 2-[(S)-methylsulfanylmethylsulfanylsulfinyl]pyridine
• SMILES (Canonical): CSCSS(=O)C1=CC=CC=N1
• SMILES (Isomeric): CSCS[S@](=O)C1=CC=CC=N1
• InChI: InChI=1S/C7H9NOS3/c1-10-6-11-12(9)7-4-2-3-5-8-7/h2-5H,6H2,1H3/t12-/m0/s1
• InChI Key: DITAIUNGQQWDEA-LBPRGKRZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₉NOS₃
• Molecular Weight: 219.40 g/mol
• Exact Mass: 218.98462743 g/mol
• Topological Polar Surface Area (TPSA): 99.80 Ų
• XlogP: 1.60

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
CHEMBL2581	P07339	Cathepsin D	93.81%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.16%	96.09%
CHEMBL2039	P27338	Monoamine oxidase B	92.71%	92.51%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	88.87%	93.10%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.63%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	83.86%	94.73%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	83.78%	96.67%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.04%	96.00%

Plants that contains it

• Allium stipitatum

Cross-Links

• PubChem: 162842948
• LOTUS: LTS0178834
• wikiData: Q104981653