1,4-Benzenedicarbothioic acid
TL;DR: 1,4-Benzenedicarbothioic acid (CAS 1076-98-8) is a chemical compound with molecular formula C8H6O2S2 and molecular weight 197.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
benzene-1,4-dicarbothioic S-acid
Also Known As: Dithioterephthalic acid, 1,4-Benzenedicarbothioic acid, Dithiolterephthalic acid, Dithioloterephthalic acid, 1,4-Dithioterephthalic acid
| Molecular Formula | C8H6O2S2 |
|---|---|
| Molecular Weight | 197.98 g/mol |
| LogP | 3.0 |
| Topological Polar Surface Area | 36.1 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 197.98093 |
| Heavy Atoms | 12 |
| Complexity | 173.0 |
Chemical Identifiers
| CAS Number | 1076-98-8 |
|---|---|
| SMILES | C1=CC(=CC=C1C(=O)S)C(=O)S |
| InChIKey | ZMOOAVPSGXARRF-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 10 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,4-Benzenedicarbothioic acid (CAS 1076-98-8), with molecular formula C8H6O2S2 and molecular weight 197.98 g/mol. IUPAC: benzene-1,4-dicarbothioic S-acid.
Chemical Property Profile of 1,4-Benzenedicarbothioic acid
Property Insights of 1,4-Benzenedicarbothioic acid
The XLogP value of 3.0 indicates that 1,4-Benzenedicarbothioic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 36.1 Ų, 1,4-Benzenedicarbothioic acid exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,4-Benzenedicarbothioic acid has 2 hydrogen bond donor(s) and 4 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 1,4-Benzenedicarbothioic acid?
The CAS number of 1,4-Benzenedicarbothioic acid is 1076-98-8.
What is the molecular formula of 1,4-Benzenedicarbothioic acid?
The molecular formula of 1,4-Benzenedicarbothioic acid is C8H6O2S2.
What is the molecular weight of 1,4-Benzenedicarbothioic acid?
The molecular weight of 1,4-Benzenedicarbothioic acid is 197.98 g/mol.
Where can I buy 1,4-Benzenedicarbothioic acid?
You can request a quote for 1,4-Benzenedicarbothioic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,4-Benzenedicarbothioic acid?
Yes, KEHONG BIO provides custom synthesis services for 1,4-Benzenedicarbothioic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.