This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

1-S-[(1Z)-2-methyl-N-(sulfooxy)propanimidoyl]-1-thio-beta-D-glucopyranose

PubChem CID: 20843337

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Compound Synonyms 1-S-[(1Z)-2-methyl-N-(sulfooxy)propanimidoyl]-1-thio-beta-D-glucopyranose, 1-Methylethyl glucosinolate, CHEMBL2208210, CHEBI:79331, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-methyl-N-sulfooxypropanimidothioate
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 200.0
Hydrogen Bond Donor Count 5.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCCCC1
Np Classifier Class Glucosinolates
Deep Smiles OC[C@H]O[C@@H]S/C=NOS=O)=O)O))))/CC)C))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 22.0
Classyfire Class Organooxygen compounds
Scaffold Graph Node Level C1CCOCC1
Classyfire Subclass Carbohydrates and carbohydrate conjugates
Isotope Atom Count 0.0
Molecular Complexity 489.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-methyl-N-sulfooxypropanimidothioate
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Organic oxygen compounds
Xlogp -0.8
Gsk 4 400 Rule True
Molecular Formula C10H19NO9S2
Scaffold Graph Node Bond Level C1CCOCC1
Prediction Swissadme 0.0
Inchi Key WGIQZGDVCQDPTG-WUBUQRIPSA-N
Silicos It Class Soluble
Fcsp3 0.9
Logs -0.243
Rotatable Bond Count 6.0
Logd -1.227
Synonyms glucoputranjivin
Esol Class Very soluble
Functional Groups C/C(=N/OS(=O)(=O)O)S[C@@H](C)OC, CO
Compound Name 1-S-[(1Z)-2-methyl-N-(sulfooxy)propanimidoyl]-1-thio-beta-D-glucopyranose
Prediction Hob Swissadme 0.0
Exact Mass 361.05
Formal Charge 0.0
Monoisotopic Mass 361.05
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 361.4
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 True
Esol -1.1995428000000001
Inchi InChI=1S/C10H19NO9S2/c1-4(2)9(11-20-22(16,17)18)21-10-8(15)7(14)6(13)5(3-12)19-10/h4-8,10,12-15H,3H2,1-2H3,(H,16,17,18)/b11-9-/t5-,6-,7+,8-,10+/m1/s1
Smiles CC(C)/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Nring 1.0
Np Classifier Biosynthetic Pathway Amino acids and Peptides
Defined Bond Stereocenter Count 1.0
Egan Rule False
Np Classifier Superclass Amino acid glycosides

Back to Browse   Back to Home