2-(Thiocyanomethylthio)benzothiazole
TL;DR: 2-(Thiocyanomethylthio)benzothiazole (CAS 21564-17-0) is a chemical compound with molecular formula C9H6N2S3 and molecular weight 237.96931 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate
Also Known As: Benthiazole, Superdavloxan, TCMTB, Alentisan, Ichiban
Application Areas
Top 5 of 22 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C9H6N2S3 |
| Molecular Weight | 237.96931 g/mol |
| XLogP | 3.1 |
| Topological Polar Surface Area (TPSA) | 116.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 237.96931 Da |
| Heavy Atoms | 14 |
| Complexity | 237.0 |
| Melting Point | <-10 °C |
| Boiling Point | 191 °C (decomposes) |
| Density | 1.05 at 25 °C (c = 0.30) |
| Vapor Pressure | 0.00000031 [mmHg] |
| Solubility | In water, 125 mg/L at 24 °C |
| SMILES | C1=CC=C2C(=C1)N=C(S2)SCSC#N |
| InChIKey | TUBQDCKAWGHZPF-UHFFFAOYSA-N |
Chemical Property Profile of 2-(Thiocyanomethylthio)benzothiazole
Property Insights of 2-(Thiocyanomethylthio)benzothiazole
The XLogP value of 3.1 indicates that 2-(Thiocyanomethylthio)benzothiazole is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 116.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-(Thiocyanomethylthio)benzothiazole. Following Lipinski's Rule of Five, 2-(Thiocyanomethylthio)benzothiazole 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-(Thiocyanomethylthio)benzothiazole?
The CAS number of 2-(Thiocyanomethylthio)benzothiazole is 21564-17-0.
What is the molecular formula of 2-(Thiocyanomethylthio)benzothiazole?
The molecular formula of 2-(Thiocyanomethylthio)benzothiazole is C9H6N2S3.
What is the molecular weight of 2-(Thiocyanomethylthio)benzothiazole?
The molecular weight of 2-(Thiocyanomethylthio)benzothiazole is 237.96931 g/mol.
Where can I buy 2-(Thiocyanomethylthio)benzothiazole?
You can request a quote for 2-(Thiocyanomethylthio)benzothiazole directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 2-(Thiocyanomethylthio)benzothiazole?
Yes, CoreyChem provides custom synthesis services for 2-(Thiocyanomethylthio)benzothiazole and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.