| Canonical Smiles | CSC1=C(C=C(C=C1)Br)C(=O)O |
|---|---|
| IUPAC Name | 5-bromo-2-methylsulfanylbenzoic acid |
| InChIKey | JRDNZLIFVSCBHM-UHFFFAOYSA-N |
| INCHI | 1S/C8H7BrO2S/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4H,1H3,(H,10,11) |
| Molecular Weight | 247.11 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Sulfanylbenzoic acids and derivatives - O-sulfanylbenzoic acids and derivatives |
| Direct Parent | O-sulfanylbenzoic acids |
| Alternative Parents | 3-halobenzoic acids Halobenzoic acids Benzoic acids Thiophenol ethers Benzoyl derivatives Alkylarylthioethers Bromobenzenes Vinylogous thioesters Aryl bromides Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Organic oxides Organobromides Organooxygen compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Halobenzoic acid - 3-halobenzoic acid - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - O-sulfanylbenzoic acid - Benzoic acid - Aryl thioether - Benzoyl - Thiophenol ether - Alkylarylthioether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Vinylogous thioester - Sulfenyl compound - Thioether - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organohalogen compound - Organobromide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as o-sulfanylbenzoic acids. These are benzoic acids which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 2, respectively. |
| External Descriptors | Not available |
| Molecular Weight | 247.110 g/mol |
|---|---|
| XLogP3 | 3.500 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 245.935 Da |
| Monoisotopic Mass | 245.935 Da |
| Topological Polar Surface Area | 62.600 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 174.000 |
| 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 |
