2-((Methylthiomethyl)Dithio)Pyridine-N-Oxide

Details

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Internal ID ef69465a-8bd5-46ec-9253-660794ea551c
Taxonomy Organoheterocyclic compounds > Pyridines and derivatives > Pyridinium derivatives
IUPAC Name 2-(methylsulfanylmethyldisulfanyl)-1-oxidopyridin-1-ium
SMILES (Canonical) CSCSSC1=CC=CC=[N+]1[O-]
SMILES (Isomeric) CSCSSC1=CC=CC=[N+]1[O-]
InChI InChI=1S/C7H9NOS3/c1-10-6-11-12-7-4-2-3-5-8(7)9/h2-5H,6H2,1H3
InChI Key MUHWXZGNCHKLDY-UHFFFAOYSA-N
Popularity 4 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) 101.00 Ų
XlogP 1.50

Synonyms

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2-[(Methylthio)methyldithio]pyridine 1-oxide
2-[(Methylthiomethyl)dithio]pyridine-N-oxide

2D Structure

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2D Structure of 2-((Methylthiomethyl)Dithio)Pyridine-N-Oxide

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
CHEMBL2039 P27338 Monoamine oxidase B 91.52% 92.51%
CHEMBL2581 P07339 Cathepsin D 90.96% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.09% 95.56%
CHEMBL240 Q12809 HERG 86.61% 89.76%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.98% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.33% 96.09%
CHEMBL3902 P09211 Glutathione S-transferase Pi 82.25% 93.81%

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 45267926
NPASS NPC56856
ChEMBL CHEMBL559906
LOTUS LTS0152929
wikiData Q105172386