S-methyl 3-methylbutanethioate

Food Additive Profile
Pubchem ID 90246
CAS 23747-45-7
IUPAC name S-methyl 3-methylbutanethioate
Synonyms -
Categories Flavor enhancer
SMILES CC(C)CC(=O)SC
InCheykey InChI=1S/C6H12OS/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3
Natural YES
E No. -
GHS Siginal -
ADI Value -
Download 3D Conformer :
SDF JSON

                    

Physicochemical Properties
Molecular weight Hydrogen Bond Donor count Hydrogen Bond Acceptor count Rotatable bonds Topological Polor Surface Area
132.221 0 2 3 42.4

*Prediction Method

ADME Predicted Parameters
Human Intestinal Absorption Aqueous Solubility Level Plasma Protein Binding Level Blood Brain Barrier Penetration CYP2DE Binding Level Hepatotoxicity Level
Good Absorption Optimal Solubility Weaker / Non binder High Non - Inhibitor Non Toxic

*Prediction Method

Toxicity Predicted Parameters
Carcinogenicity Developmental Toxicity Mutagenicity (Ames) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability
Carcinogen Toxic Non-Mutagen Irritant Irritant Non-Irritant Degradable

References

External Links
Resources
  1. PubChem
  2. FDA U.S.Food & Drug Administration



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