2,1,3-Benzothiadiazol-4-yl isothiocyanate
TL;DR: 2,1,3-Benzothiadiazol-4-yl isothiocyanate (CAS 109029-21-2) is a chemical compound with molecular formula C7H3N3S2 and molecular weight 192.97684 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
4-isothiocyanato-2,1,3-benzothiadiazole
Also Known As: 2,1,3-Benzothiadiazol-4-yl isothiocyanate, 4-isothiocyanato-2,1,3-benzothiadiazole, 2,1,3-Benzothiadiazole,4-isothiocyanato-, 2,1,3-benzothiadiazol-4-ylisothiocyanate, 2,1,3-Benzothiadiazole, 4-isothiocyanato-
Technical Specifications
| Molecular Formula | C7H3N3S2 |
| Molecular Weight | 192.97684 g/mol |
| XLogP | 3.2 |
| Topological Polar Surface Area (TPSA) | 98.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 192.97684 Da |
| Heavy Atoms | 12 |
| Complexity | 215.0 |
| SMILES | C1=CC2=NSN=C2C(=C1)N=C=S |
| InChIKey | JMBKFBYZSWMIOI-UHFFFAOYSA-N |
Chemical Property Profile of 2,1,3-Benzothiadiazol-4-yl isothiocyanate
Property Insights of 2,1,3-Benzothiadiazol-4-yl isothiocyanate
The XLogP value of 3.2 indicates that 2,1,3-Benzothiadiazol-4-yl isothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 98.5 Ų falls within the moderate polarity range, balancing permeability and solubility for 2,1,3-Benzothiadiazol-4-yl isothiocyanate. Following Lipinski's Rule of Five, 2,1,3-Benzothiadiazol-4-yl isothiocyanate has 0 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 2,1,3-Benzothiadiazol-4-yl isothiocyanate?
The CAS number of 2,1,3-Benzothiadiazol-4-yl isothiocyanate is 109029-21-2.
What is the molecular formula of 2,1,3-Benzothiadiazol-4-yl isothiocyanate?
The molecular formula of 2,1,3-Benzothiadiazol-4-yl isothiocyanate is C7H3N3S2.
What is the molecular weight of 2,1,3-Benzothiadiazol-4-yl isothiocyanate?
The molecular weight of 2,1,3-Benzothiadiazol-4-yl isothiocyanate is 192.97684 g/mol.
Where can I buy 2,1,3-Benzothiadiazol-4-yl isothiocyanate?
You can request a quote for 2,1,3-Benzothiadiazol-4-yl isothiocyanate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 2,1,3-Benzothiadiazol-4-yl isothiocyanate?
Yes, CoreyChem provides custom synthesis services for 2,1,3-Benzothiadiazol-4-yl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.