S-Methylthiocysteine
PubChem CID: 3080775
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| Compound Synonyms | S-Methylthiocysteine, 33784-54-2, S-Methylthio-L-cysteine, (2R)-2-amino-3-(methyldisulfanyl)propanoic acid, S-METHYL-THIO-CYSTEINE, L-Alanine, 3-(methyldithio)-, s-methylmercapto-l-cysteine, SCHEMBL6575667, 3-(methyldisulfanyl)-L-alanine, DTXSID20187448, DB02361, NS00070378, (R)-2-Amino-3-(methyldisulfanyl)propanoic acid, EN300-7440084, Q27465304 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 114.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Aminoacids |
| Deep Smiles | CSSC[C@@H]C=O)O))N |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 98.6 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R)-2-amino-3-(methyldisulfanyl)propanoic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H9NO2S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PYFNLWPQPNXHCS-VKHMYHEASA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.75 |
| Logs | -5.11 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.236 |
| Synonyms | s-methylthio-l-cysteine |
| Esol Class | Highly soluble |
| Functional Groups | CC(=O)O, CN, CSSC |
| Compound Name | S-Methylthiocysteine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 167.007 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 167.007 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 167.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | 1.0754190000000001 |
| Inchi | InChI=1S/C4H9NO2S2/c1-8-9-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 |
| Smiles | CSSC[C@@H](C(=O)O)N |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aniba Megaphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Berberis Integerrima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Elephantopus Angustifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Herbertus Sakuraii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Isoplexis Sceptrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Libocedrus Decurrens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Loranthus Parasiticus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Sarcocephalus Latifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all