2-[(S)-methylsulfanylmethylsulfanylsulfinyl]pyridine

Details

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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

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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

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There are no found synonyms.

2D Structure

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2D Structure of 2-[(S)-methylsulfanylmethylsulfanylsulfinyl]pyridine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Allium stipitatum

Cross-Links

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PubChem 162842948
LOTUS LTS0178834
wikiData Q104981653