4-Thiocyanatopyrocatechol
TL;DR: 4-Thiocyanatopyrocatechol (CAS 5393-22-6) is a chemical compound with molecular formula C7H5NO2S and molecular weight 167.0041 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
(3,4-dihydroxyphenyl) thiocyanate
Also Known As: 3,4-Dihydroxyphenyl thiocyanate, 4-Thiocyanatopyrocatechol, 4-thiocyanatobenzene-1,2-diol, Thiocyanic acid, 3,4-dihydroxyphenyl ester, 4-Thiocyano-1,2-benzenediol
Technical Specifications
| Molecular Formula | C7H5NO2S |
| Molecular Weight | 167.0041 g/mol |
| XLogP | 2.4 |
| Topological Polar Surface Area (TPSA) | 89.6 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 167.0041 Da |
| Heavy Atoms | 11 |
| Complexity | 177.0 |
| SMILES | C1=CC(=C(C=C1SC#N)O)O |
| InChIKey | VRLFTHKJVNALNA-UHFFFAOYSA-N |
Chemical Property Profile of 4-Thiocyanatopyrocatechol
Property Insights of 4-Thiocyanatopyrocatechol
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Thiocyanatopyrocatechol. The TPSA of 89.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Thiocyanatopyrocatechol. Following Lipinski's Rule of Five, 4-Thiocyanatopyrocatechol 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
What is the CAS number of 4-Thiocyanatopyrocatechol?
The CAS number of 4-Thiocyanatopyrocatechol is 5393-22-6.
What is the molecular formula of 4-Thiocyanatopyrocatechol?
The molecular formula of 4-Thiocyanatopyrocatechol is C7H5NO2S.
What is the molecular weight of 4-Thiocyanatopyrocatechol?
The molecular weight of 4-Thiocyanatopyrocatechol is 167.0041 g/mol.
Where can I buy 4-Thiocyanatopyrocatechol?
You can request a quote for 4-Thiocyanatopyrocatechol directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 4-Thiocyanatopyrocatechol?
Yes, CoreyChem provides custom synthesis services for 4-Thiocyanatopyrocatechol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.