Benzylthioacetic acid
TL;DR: Benzylthioacetic acid (CAS 77078-54-7) is a chemical compound with molecular formula C9H10OS and molecular weight 166.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-phenylpropanethioic S-acid
Also Known As: benzylthioacetic acid, 3-phenylpropanethioic S-acid, Phenyl-propionyl-disulfid, 3-phenylthiopropionic acid, 3-phenylpropanethioic Acid
| Molecular Formula | C9H10OS |
|---|---|
| Molecular Weight | 166.05 g/mol |
| LogP | 2.0756 |
| Topological Polar Surface Area | 17.07 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 3 |
| Exact Mass | 166.04524 |
| Heavy Atoms | 11 |
| Complexity | 230.57787 |
Chemical Identifiers
| CAS Number | 77078-54-7 |
|---|---|
| SMILES | C1=CC=C(C=C1)CCC(=O)S |
Product Overview
Benzylthioacetic acid (CAS 77078-54-7), with molecular formula C9H10OS and molecular weight 166.05 g/mol. IUPAC: 3-phenylpropanethioic S-acid.
Chemical Property Profile of Benzylthioacetic acid
Property Insights of Benzylthioacetic acid
The XLogP value of 2.0756 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzylthioacetic acid. With a topological polar surface area (TPSA) of 17.07 Ų, Benzylthioacetic acid exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzylthioacetic acid has 1 hydrogen bond donor(s) and 1 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Benzylthioacetic acid?
The CAS number of Benzylthioacetic acid is 77078-54-7.
What is the molecular formula of Benzylthioacetic acid?
The molecular formula of Benzylthioacetic acid is C9H10OS.
What is the molecular weight of Benzylthioacetic acid?
The molecular weight of Benzylthioacetic acid is 166.05 g/mol.
Where can I buy Benzylthioacetic acid?
You can request a quote for Benzylthioacetic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzylthioacetic acid?
Yes, KEHONG BIO provides custom synthesis services for Benzylthioacetic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.