Thiobenzoic Acid
TL;DR: Thiobenzoic Acid (CAS 98-91-9) is a chemical compound with molecular formula C7H6OS and molecular weight 138.01393 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
benzenecarbothioic S-acid
Also Known As: Thiobenzoic acid, Benzenecarbothioic acid, Benzoyl thiol, Benzenecarbothioic S-acid, Monothiobenzoic acid
Application Areas
Top 5 of 20 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C7H6OS |
| Molecular Weight | 138.01393 g/mol |
| XLogP | 2.4 |
| Topological Polar Surface Area (TPSA) | 18.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 138.01393 Da |
| Heavy Atoms | 9 |
| Complexity | 105.0 |
| SMILES | C1=CC=C(C=C1)C(=O)S |
| InChIKey | UIJGNTRUPZPVNG-UHFFFAOYSA-N |
Product Description
Applications: Thiobenzoic Acid is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item and custom-synthesis project (mg to ton scale), with full analytical documentation (COA, MSDS, HPLC, NMR, MS).
Thiobenzoic Acid (CAS 98-91-9) is a heterocyclic building block with the molecular formula C7H6OS and a molecular weight of 138.01 g/mol. Synonyms include Thiobenzoic acid and Benzenecarbothioic acid.
Custom synthesis and full analytical documentation (COA/MSDS) are available from CoreyChem. Request a quotation with your required quantity and purity for current lead time and pricing.
Chemical Property Profile of Thiobenzoic Acid
Property Insights of Thiobenzoic Acid
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Thiobenzoic Acid. With a topological polar surface area (TPSA) of 18.1 Ų, Thiobenzoic Acid exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Thiobenzoic Acid has 1 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Thiobenzoic Acid?
The CAS number of Thiobenzoic Acid is 98-91-9.
What is the molecular formula of Thiobenzoic Acid?
The molecular formula of Thiobenzoic Acid is C7H6OS.
What is the molecular weight of Thiobenzoic Acid?
The molecular weight of Thiobenzoic Acid is 138.01393 g/mol.
What are the applications of Thiobenzoic Acid?
Thiobenzoic Acid is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item and...
Where can I buy Thiobenzoic Acid?
You can request a quote for Thiobenzoic Acid directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Thiobenzoic Acid?
Yes, CoreyChem provides custom synthesis services for Thiobenzoic Acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.