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 192.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
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-
| Molecular Formula | C7H3N3S2 |
|---|---|
| Molecular Weight | 192.98 g/mol |
| LogP | 2.4256 |
| Topological Polar Surface Area | 38.14 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 192.97684 |
| Heavy Atoms | 12 |
| Complexity | 456.37436 |
Chemical Identifiers
| CAS Number | 109029-21-2 |
|---|---|
| SMILES | C1=CC2=NSN=C2C(=C1)N=C=S |
Product Overview
2,1,3-Benzothiadiazol-4-yl isothiocyanate (CAS 109029-21-2), with molecular formula C7H3N3S2 and molecular weight 192.98 g/mol. IUPAC: 4-isothiocyanato-2,1,3-benzothiadiazole.
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 2.4256 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2,1,3-Benzothiadiazol-4-yl isothiocyanate. With a topological polar surface area (TPSA) of 38.14 Ų, 2,1,3-Benzothiadiazol-4-yl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. 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
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 192.98 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 KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2,1,3-Benzothiadiazol-4-yl isothiocyanate?
Yes, KEHONG BIO 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.