3-Isocyanato-1,2-benzothiazole
TL;DR: 3-Isocyanato-1,2-benzothiazole (CAS 104121-71-3) is a chemical compound with molecular formula C8H4N2OS and molecular weight 176.00444 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3-isocyanato-1,2-benzothiazole
Also Known As: 3-isocyanato-1,2-benzothiazole, 1,2-Benzothiazole, 3-isocyanato-, 1,2-Benzisothiazole,3-isocyanato-, 1,2-Benzisothiazole, 3-isocyanato-, 1,2-Benzisothiazole,3-isocyanato
Technical Specifications
| Molecular Formula | C8H4N2OS |
| Molecular Weight | 176.00444 g/mol |
| XLogP | 3.5 |
| Topological Polar Surface Area (TPSA) | 70.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 176.00444 Da |
| Heavy Atoms | 12 |
| Complexity | 215.0 |
| SMILES | C1=CC=C2C(=C1)C(=NS2)N=C=O |
| InChIKey | FVZBMQBTOYOUTH-UHFFFAOYSA-N |
Chemical Property Profile of 3-Isocyanato-1,2-benzothiazole
Property Insights of 3-Isocyanato-1,2-benzothiazole
The XLogP value of 3.5 indicates that 3-Isocyanato-1,2-benzothiazole is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 70.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Isocyanato-1,2-benzothiazole. Following Lipinski's Rule of Five, 3-Isocyanato-1,2-benzothiazole has 0 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 3-Isocyanato-1,2-benzothiazole?
The CAS number of 3-Isocyanato-1,2-benzothiazole is 104121-71-3.
What is the molecular formula of 3-Isocyanato-1,2-benzothiazole?
The molecular formula of 3-Isocyanato-1,2-benzothiazole is C8H4N2OS.
What is the molecular weight of 3-Isocyanato-1,2-benzothiazole?
The molecular weight of 3-Isocyanato-1,2-benzothiazole is 176.00444 g/mol.
Where can I buy 3-Isocyanato-1,2-benzothiazole?
You can request a quote for 3-Isocyanato-1,2-benzothiazole directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 3-Isocyanato-1,2-benzothiazole?
Yes, CoreyChem provides custom synthesis services for 3-Isocyanato-1,2-benzothiazole and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.