![Methyl 2-({3-cyano-4-oxo-1-thia-5-azaspiro[5.5]undec-2-EN-2-YL}sulfanyl)acetate structure](/static/products/330/33050-28-1.png)
Methyl 2-({3-cyano-4-oxo-1-thia-5-azaspiro[5.5]undec-2-EN-2-YL}sulfanyl)acetate
TL;DR: Methyl 2-({3-cyano-4-oxo-1-thia-5-azaspiro[5.5]undec-2-EN-2-YL}sulfanyl)acetate (CAS 33050-28-1) is a chemical compound with molecular formula C13H16N2O3S2 and molecular weight 312.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[(3-cyano-4-oxo-1-thia-5-azaspiro[5.5]undec-2-en-2-yl)sulfanyl]acetate
Also Known As: ChemDiv2_001066, J1.417.340D, METHYL 2-({3-CYANO-4-OXO-1-THIA-5-AZASPIRO[5.5]UNDEC-2-EN-2-YL}SULFANYL)ACETATE, methyl [(3-cyano-4-oxo-1-thia-5-azaspiro[5.5]undec-2-en-2-yl)sulfanyl]acetate, [(3-Cyano-4-oxo-1-thia-5-azaspiro[5.5]undeca-2-ene-2-yl)thio]acetic acid methyl ester
| Molecular Formula | C13H16N2O3S2 |
|---|---|
| Molecular Weight | 312.06 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 130.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 312.06024 |
| Heavy Atoms | 20 |
| Complexity | 501.0 |
Chemical Identifiers
| CAS Number | 33050-28-1 |
|---|---|
| SMILES | COC(=O)CSC1=C(C(=O)NC2(S1)CCCCC2)C#N |
| InChIKey | LDZXSQFIFVOBGA-UHFFFAOYSA-N |
Product Overview
Methyl 2-({3-cyano-4-oxo-1-thia-5-azaspiro[5.5]undec-2-EN-2-YL}sulfanyl)acetate (CAS 33050-28-1), with molecular formula C13H16N2O3S2 and molecular weight 312.06 g/mol. IUPAC: methyl 2-[(3-cyano-4-oxo-1-thia-5-azaspiro[5.5]undec-2-en-2-yl)sulfanyl]acetate.
Chemical Property Profile of Methyl 2-({3-cyano-4-oxo-1-thia-5-azaspiro[5.5]undec-2-EN-2-YL}sulfanyl)acetate
Property Insights of Methyl 2-({3-cyano-4-oxo-1-thia-5-azaspiro[5.5]undec-2-EN-2-YL}sulfanyl)acetate
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 2-({3-cyano-4-oxo-1-thia-5-azaspiro[5.5]undec-2-EN-2-YL}sulfanyl)acetate. The TPSA of 130.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 2-({3-cyano-4-oxo-1-thia-5-azaspiro[5.5]undec-2-EN-2-YL}sulfanyl)acetate. Following Lipinski's Rule of Five, Methyl 2-({3-cyano-4-oxo-1-thia-5-azaspiro[5.5]undec-2-EN-2-YL}sulfanyl)acetate has 1 hydrogen bond donor(s) and 6 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 Methyl 2-({3-cyano-4-oxo-1-thia-5-azaspiro[5.5]undec-2-EN-2-YL}sulfanyl)acetate?
The CAS number of Methyl 2-({3-cyano-4-oxo-1-thia-5-azaspiro[5.5]undec-2-EN-2-YL}sulfanyl)acetate is 33050-28-1.
What is the molecular formula of Methyl 2-({3-cyano-4-oxo-1-thia-5-azaspiro[5.5]undec-2-EN-2-YL}sulfanyl)acetate?
The molecular formula of Methyl 2-({3-cyano-4-oxo-1-thia-5-azaspiro[5.5]undec-2-EN-2-YL}sulfanyl)acetate is C13H16N2O3S2.
What is the molecular weight of Methyl 2-({3-cyano-4-oxo-1-thia-5-azaspiro[5.5]undec-2-EN-2-YL}sulfanyl)acetate?
The molecular weight of Methyl 2-({3-cyano-4-oxo-1-thia-5-azaspiro[5.5]undec-2-EN-2-YL}sulfanyl)acetate is 312.06 g/mol.
Where can I buy Methyl 2-({3-cyano-4-oxo-1-thia-5-azaspiro[5.5]undec-2-EN-2-YL}sulfanyl)acetate?
You can request a quote for Methyl 2-({3-cyano-4-oxo-1-thia-5-azaspiro[5.5]undec-2-EN-2-YL}sulfanyl)acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 2-({3-cyano-4-oxo-1-thia-5-azaspiro[5.5]undec-2-EN-2-YL}sulfanyl)acetate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 2-({3-cyano-4-oxo-1-thia-5-azaspiro[5.5]undec-2-EN-2-YL}sulfanyl)acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.