≥98%(GC) for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Application：
It is used in the de novo design of small molecule inhibitors targeting the LEDGF/p75-HIV integrase interaction.
| Pubchem Sid | 488188660 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/488188660 |
| Canonical Smiles | CSC1=CC=CC(=C1)C(=O)O |
| IUPAC Name | 3-methylsulfanylbenzoic acid |
| InChIKey | PZGADOOBMVLBJE-UHFFFAOYSA-N |
| INCHI | 1S/C8H8O2S/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10) |
| Isomeric SMILES | CSC1=CC=CC(=C1)C(=O)O |
| WGK Germany | 3 |
| Molecular Weight | 168.21 |
| Beilstein | 10(4)340 |
| Reaxy-Rn | 508839 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=508839&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
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 - M-sulfanylbenzoic acids and derivatives |
| Direct Parent | M-sulfanylbenzoic acids |
| Alternative Parents | Benzoic acids Thiophenol ethers Benzoyl derivatives Alkylarylthioethers Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | M-sulfanylbenzoic acid - Benzoic acid - Aryl thioether - Benzoyl - Thiophenol ether - Alkylarylthioether - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Thioether - Sulfenyl compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as m-sulfanylbenzoic acids. These are benzoic acids which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 3, respectively. |
| External Descriptors | Not available |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 D2311769 | Certificate of Analysis | Jan 13, 2025 | M136480 |
| D2311788 | Certificate of Analysis | Jan 13, 2025 | M136480 |
| D2311789 | Certificate of Analysis | Jan 13, 2025 | M136480 |
| D2311960 | Certificate of Analysis | Jan 13, 2025 | M136480 |
| D2311987 | Certificate of Analysis | Jan 13, 2025 | M136480 |
| D2311988 | Certificate of Analysis | Jan 13, 2025 | M136480 |
| J2516865 | Certificate of Analysis | Jan 13, 2025 | M136480 |
| Solubility | Soluble in Methanol |
|---|---|
| Melt Point(°C) | 128 °C |
| Molecular Weight | 168.210 g/mol |
| XLogP3 | 2.700 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 168.025 Da |
| Monoisotopic Mass | 168.025 Da |
| Topological Polar Surface Area | 62.600 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 147.000 |
| 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 |
