s-Ethyl 1-cyanoisoquinoline-2(1h)-carbothioate
TL;DR: s-Ethyl 1-cyanoisoquinoline-2(1h)-carbothioate (CAS 18028-29-0) is a chemical compound with molecular formula C13H12N2OS and molecular weight 244.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S-ethyl 1-cyano-1H-isoquinoline-2-carbothioate
Also Known As: s-ethyl 1-cyanoisoquinoline-2(1h)-carbothioate, S-ethyl 1-cyano-1H-isoquinoline-2-carbothioate, 2-ethylsulfanylcarbonyl-1H-isoquinoline-1-carbonitrile
| Molecular Formula | C13H12N2OS |
|---|---|
| Molecular Weight | 244.07 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 69.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 244.06703 |
| Heavy Atoms | 17 |
| Complexity | 371.0 |
Chemical Identifiers
| CAS Number | 18028-29-0 |
|---|---|
| SMILES | CCSC(=O)N1C=CC2=CC=CC=C2C1C#N |
| InChIKey | GCDCPALIVWAHIG-UHFFFAOYSA-N |
Product Overview
s-Ethyl 1-cyanoisoquinoline-2(1h)-carbothioate (CAS 18028-29-0), with molecular formula C13H12N2OS and molecular weight 244.07 g/mol. IUPAC: S-ethyl 1-cyano-1H-isoquinoline-2-carbothioate.
Chemical Property Profile of s-Ethyl 1-cyanoisoquinoline-2(1h)-carbothioate
Property Insights of s-Ethyl 1-cyanoisoquinoline-2(1h)-carbothioate
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for s-Ethyl 1-cyanoisoquinoline-2(1h)-carbothioate. The TPSA of 69.4 Ų falls within the moderate polarity range, balancing permeability and solubility for s-Ethyl 1-cyanoisoquinoline-2(1h)-carbothioate. Following Lipinski's Rule of Five, s-Ethyl 1-cyanoisoquinoline-2(1h)-carbothioate 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 s-Ethyl 1-cyanoisoquinoline-2(1h)-carbothioate?
The CAS number of s-Ethyl 1-cyanoisoquinoline-2(1h)-carbothioate is 18028-29-0.
What is the molecular formula of s-Ethyl 1-cyanoisoquinoline-2(1h)-carbothioate?
The molecular formula of s-Ethyl 1-cyanoisoquinoline-2(1h)-carbothioate is C13H12N2OS.
What is the molecular weight of s-Ethyl 1-cyanoisoquinoline-2(1h)-carbothioate?
The molecular weight of s-Ethyl 1-cyanoisoquinoline-2(1h)-carbothioate is 244.07 g/mol.
Where can I buy s-Ethyl 1-cyanoisoquinoline-2(1h)-carbothioate?
You can request a quote for s-Ethyl 1-cyanoisoquinoline-2(1h)-carbothioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for s-Ethyl 1-cyanoisoquinoline-2(1h)-carbothioate?
Yes, KEHONG BIO provides custom synthesis services for s-Ethyl 1-cyanoisoquinoline-2(1h)-carbothioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.