| Canonical Smiles | CSC1=CC=C(O1)C(=O)O |
|---|---|
| IUPAC Name | 5-methylsulfanylfuran-2-carboxylic acid |
| InChIKey | PNYVTYSSGKJUSE-UHFFFAOYSA-N |
| INCHI | 1S/C6H6O3S/c1-10-5-3-2-4(9-5)6(7)8/h2-3H,1H3,(H,7,8) |
| Molecular Weight | 158.18 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Furans |
| Subclass | Furoic acid and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Furoic acids |
| Alternative Parents | Alkylarylthioethers Heteroaromatic compounds Sulfenyl compounds Oxacyclic compounds Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aryl thioether - Furoic acid - Alkylarylthioether - Heteroaromatic compound - Oxacycle - Sulfenyl compound - Thioether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as furoic acids. These are organic compounds containing a furoic acid moiety, with a structure characterized by a furan ring bearing a carboxylic acid group at the C2 or C3 carbon atom. |
| External Descriptors | Not available |
| Molecular Weight | 158.180 g/mol |
|---|---|
| XLogP3 | 1.700 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 158.004 Da |
| Monoisotopic Mass | 158.004 Da |
| Topological Polar Surface Area | 75.700 Ų |
| Heavy Atom Count | 10 |
| Formal Charge | 0 |
| Complexity | 137.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
