Benzeneethanethioic acid
TL;DR: Benzeneethanethioic acid (CAS 62167-00-4) is a chemical compound with molecular formula C8H8OS and molecular weight 152.02959 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-phenylethanethioic S-acid
Also Known As: benzeneethanethioic acid, Phenylthioacetate, PHENYLTHIOACETIC ACID, Phenyl thioacetic acid, 2-phenylethanethioic S-acid
Application Areas
Top 5 of 17 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C8H8OS |
| Molecular Weight | 152.02959 g/mol |
| XLogP | 1.9 |
| Topological Polar Surface Area (TPSA) | 18.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 152.02959 Da |
| Heavy Atoms | 10 |
| Complexity | 116.0 |
| SMILES | C1=CC=C(C=C1)CC(=O)S |
| InChIKey | IXOFPUCWZCAFJX-UHFFFAOYSA-N |
Product Description
Applications: Benzeneethanethioic 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. CoreyChem supplies Benzeneethanethioic acid (CAS 62167-00-4) with custom synthesis available from milligram to multi-kilogram scale, supported by COA, MSDS, and HPLC/NMR/MS documentation.
A heterocyclic building block supplied by CoreyChem, Benzeneethanethioic acid (CAS 62167-00-4) has the molecular formula C8H8OS and a molecular weight of 152.03 g/mol. It is also known as benzeneethanethioic acid and Phenylthioacetate.
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 Benzeneethanethioic acid
Property Insights of Benzeneethanethioic acid
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzeneethanethioic acid. With a topological polar surface area (TPSA) of 18.1 Ų, Benzeneethanethioic acid exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzeneethanethioic 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 Benzeneethanethioic acid?
The CAS number of Benzeneethanethioic acid is 62167-00-4.
What is the molecular formula of Benzeneethanethioic acid?
The molecular formula of Benzeneethanethioic acid is C8H8OS.
What is the molecular weight of Benzeneethanethioic acid?
The molecular weight of Benzeneethanethioic acid is 152.02959 g/mol.
What are the applications of Benzeneethanethioic acid?
Benzeneethanethioic 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. CoreyChem supplies Benzeneethanethioic acid (CAS...
Where can I buy Benzeneethanethioic acid?
You can request a quote for Benzeneethanethioic acid directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Benzeneethanethioic acid?
Yes, CoreyChem provides custom synthesis services for Benzeneethanethioic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.