5-Methylthiomorpholine-3-carboxylic acid 1-oxide
PubChem CID: 12305351
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| Compound Synonyms | Cycloalliin, 15042-85-0, 5-methyl-1-oxo-1,4-thiazinane-3-carboxylic acid, 5-Methylthiomorpholine-3-carboxylic acid 1-oxide, 3-Thiomorpholinecarboxylicacid,5-methyl-,1-oxide, 5-Methyl-3-thiomorpholinecarboxylic acid 1-oxide, 9CI, 5-methyl-1-oxo-1$l^{4},4-thiomorpholine-3-carboxylic acid, DTXSID60486725, CHEBI:173815, AKOS014315875, EN300-6941981, 5-Methyl-1-oxo-1lambda~4~,4-thiazinane-3-carboxylic acid, 5-methyl-1-oxo-1lambda4-thiomorpholine-3-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 85.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 11.0 |
| Description | Constituent of onion (Allium cepa). Cycloalliin is found in many foods, some of which are wild leek, garden onion, onion-family vegetables, and soft-necked garlic. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 194.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-methyl-1-oxo-1,4-thiazinane-3-carboxylic acid |
| Prediction Hob | 1.0 |
| Class | Carboxylic acids and derivatives |
| Xlogp | -3.6 |
| Superclass | Organic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Molecular Formula | C6H11NO3S |
| Prediction Swissadme | 0.0 |
| Inchi Key | JYMHODZXTIGVPA-UHFFFAOYSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -0.747 |
| Rotatable Bond Count | 1.0 |
| Logd | -1.745 |
| Synonyms | 3-Methyl-1,4-thiazane-5-carboxylic acid-1-oxide, 5-Methyl-3-thiomorpholinecarboxylic acid 1-oxide, 9CI, Cycloallin |
| Substituent Name | Alpha-amino acid, Thiomorpholine-3-carboxylic acid, 1,4-thiazinane, Sulfoxide, Azacycle, Organoheterocyclic compound, Sulfinyl compound, Secondary amine, Monocarboxylic acid or derivatives, Secondary aliphatic amine, Carboxylic acid, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Carbonyl group, Amine, Aliphatic heteromonocyclic compound |
| Compound Name | 5-Methylthiomorpholine-3-carboxylic acid 1-oxide |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 177.046 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 177.046 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 177.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.4078050000000004 |
| Inchi | InChI=1S/C6H11NO3S/c1-4-2-11(10)3-5(7-4)6(8)9/h4-5,7H,2-3H2,1H3,(H,8,9) |
| Smiles | CC1CS(=O)CC(N1)C(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Ampeloprasum (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all