2-Benzothiazolepropanenitrile
TL;DR: 2-Benzothiazolepropanenitrile (CAS 21344-51-4) is a chemical compound with molecular formula C10H8N2S and molecular weight 188.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(1,3-benzothiazol-2-yl)propanenitrile
Also Known As: 2-benzothiazolepropanenitrile, 3-(benzo[d]thiazol-2-yl)propanenitrile, 3-(1,3-benzothiazol-2-yl)propanenitrile, 3-benzothiazol-2-ylpropanenitrile, 2-Benzothiazolepropanenitrile(9CI)
| Molecular Formula | C10H8N2S |
|---|---|
| Molecular Weight | 188.04 g/mol |
| LogP | 2.75248 |
| Topological Polar Surface Area | 36.68 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 188.04082 |
| Heavy Atoms | 13 |
| Complexity | 420.13785 |
Chemical Identifiers
| CAS Number | 21344-51-4 |
|---|---|
| SMILES | C1=CC=C2C(=C1)N=C(S2)CCC#N |
Product Overview
2-Benzothiazolepropanenitrile (CAS 21344-51-4), with molecular formula C10H8N2S and molecular weight 188.04 g/mol. IUPAC: 3-(1,3-benzothiazol-2-yl)propanenitrile.
Chemical Property Profile of 2-Benzothiazolepropanenitrile
Property Insights of 2-Benzothiazolepropanenitrile
The XLogP value of 2.75248 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Benzothiazolepropanenitrile. With a topological polar surface area (TPSA) of 36.68 Ų, 2-Benzothiazolepropanenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Benzothiazolepropanenitrile has 0 hydrogen bond donor(s) and 3 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-Benzothiazolepropanenitrile?
The CAS number of 2-Benzothiazolepropanenitrile is 21344-51-4.
What is the molecular formula of 2-Benzothiazolepropanenitrile?
The molecular formula of 2-Benzothiazolepropanenitrile is C10H8N2S.
What is the molecular weight of 2-Benzothiazolepropanenitrile?
The molecular weight of 2-Benzothiazolepropanenitrile is 188.04 g/mol.
Where can I buy 2-Benzothiazolepropanenitrile?
You can request a quote for 2-Benzothiazolepropanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Benzothiazolepropanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-Benzothiazolepropanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.