Thiocyanatoacetate bicyclo(2.2.1)hept-5-en-2-ylmethyl ester
TL;DR: Thiocyanatoacetate bicyclo(2.2.1)hept-5-en-2-ylmethyl ester (CAS 63906-51-4) is a chemical compound with molecular formula C11H13NO2S and molecular weight 223.0667 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-bicyclo[2.2.1]hept-5-enylmethyl 2-thiocyanatoacetate
Also Known As: 4-06-00-00358 (Beilstein Handbook Reference), Thiocyanatoacetate bicyclo(2.2.1)hept-5-en-2-ylmethyl ester, ACETIC ACID,SELENOCYANO-,POTASSIUM SALT, 5-bicyclo[2.2.1]hept-2-enylmethyl 2-thiocyanatoacetate, 2,5-Endomethylen-delta(sup 3)-tetrahydrobenzylthiokyanoacetat
Technical Specifications
| Molecular Formula | C11H13NO2S |
| Molecular Weight | 223.0667 g/mol |
| XLogP | 2.5 |
| Topological Polar Surface Area (TPSA) | 75.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 223.0667 Da |
| Heavy Atoms | 15 |
| Complexity | 331.0 |
| SMILES | C1C2CC(C1C=C2)COC(=O)CSC#N |
| InChIKey | MYKKEGXYJSCJEZ-UHFFFAOYSA-N |
Chemical Property Profile of Thiocyanatoacetate bicyclo(2.2.1)hept-5-en-2-ylmethyl ester
Property Insights of Thiocyanatoacetate bicyclo(2.2.1)hept-5-en-2-ylmethyl ester
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Thiocyanatoacetate bicyclo(2.2.1)hept-5-en-2-ylmethyl ester. The TPSA of 75.4 Ų falls within the moderate polarity range, balancing permeability and solubility for Thiocyanatoacetate bicyclo(2.2.1)hept-5-en-2-ylmethyl ester. Following Lipinski's Rule of Five, Thiocyanatoacetate bicyclo(2.2.1)hept-5-en-2-ylmethyl ester 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 Thiocyanatoacetate bicyclo(2.2.1)hept-5-en-2-ylmethyl ester?
The CAS number of Thiocyanatoacetate bicyclo(2.2.1)hept-5-en-2-ylmethyl ester is 63906-51-4.
What is the molecular formula of Thiocyanatoacetate bicyclo(2.2.1)hept-5-en-2-ylmethyl ester?
The molecular formula of Thiocyanatoacetate bicyclo(2.2.1)hept-5-en-2-ylmethyl ester is C11H13NO2S.
What is the molecular weight of Thiocyanatoacetate bicyclo(2.2.1)hept-5-en-2-ylmethyl ester?
The molecular weight of Thiocyanatoacetate bicyclo(2.2.1)hept-5-en-2-ylmethyl ester is 223.0667 g/mol.
Where can I buy Thiocyanatoacetate bicyclo(2.2.1)hept-5-en-2-ylmethyl ester?
You can request a quote for Thiocyanatoacetate bicyclo(2.2.1)hept-5-en-2-ylmethyl ester directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Thiocyanatoacetate bicyclo(2.2.1)hept-5-en-2-ylmethyl ester?
Yes, CoreyChem provides custom synthesis services for Thiocyanatoacetate bicyclo(2.2.1)hept-5-en-2-ylmethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.