5-Sulfanylidenethiolane-3-carboxylic acid
PubChem CID: 18971349
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| Topological Polar Surface Area | 94.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 9.0 |
| Description | 2-thioxothiazolidine-4-carboxylic acid is a member of the class of compounds known as thiolane-2-thiones. Thiolane-2-thiones are organic heterocyclic compounds containing a thiolane ring that carries a thione group at the 2-position. Thiolane is a five-membered saturated aliphatic ring made up of one sulfur atom and four carbon atoms. 2-thioxothiazolidine-4-carboxylic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 2-thioxothiazolidine-4-carboxylic acid can be found in radish, which makes 2-thioxothiazolidine-4-carboxylic acid a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 155.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-sulfanylidenethiolane-3-carboxylic acid |
| Nih Violation | False |
| Class | Thiolanes |
| Xlogp | 0.5 |
| Superclass | Organoheterocyclic compounds |
| Is Pains | False |
| Subclass | Thiolane-2-thiones |
| Molecular Formula | C5H6O2S2 |
| Inchi Key | NLNFPVLIHKVQGW-UHFFFAOYSA-N |
| Rotatable Bond Count | 1.0 |
| Synonyms | 2-Thioxothiazolidine-4-carboxylate |
| Compound Name | 5-Sulfanylidenethiolane-3-carboxylic acid |
| Kingdom | Organic compounds |
| Exact Mass | 161.981 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 161.981 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 162.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Inchi | InChI=1S/C5H6O2S2/c6-5(7)3-1-4(8)9-2-3/h3H,1-2H2,(H,6,7) |
| Smiles | C1C(CSC1=S)C(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Thiolane-2-thiones |
- 1. Outgoing r'ship
FOUND_INto/from Raphanus Sativus (Plant) Rel Props:Source_db:fooddb_chem_all