Pentyl thiocyanatoacetate
TL;DR: Pentyl thiocyanatoacetate (CAS 5439-31-6) is a chemical compound with molecular formula C8H13NO2S and molecular weight 187.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
pentyl 2-thiocyanatoacetate
Also Known As: Pentyl thiocyanatoacetate, pentyl 2-thiocyanatoacetate, Thiocyanatoacetic acid pentyl ester, Pentyl=thiocyanatoacetate, Acetic acid, pentyl ester
| Molecular Formula | C8H13NO2S |
|---|---|
| Molecular Weight | 187.07 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 75.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 7 |
| Exact Mass | 187.0667 |
| Heavy Atoms | 12 |
| Complexity | 173.0 |
Chemical Identifiers
| CAS Number | 5439-31-6 |
|---|---|
| SMILES | CCCCCOC(=O)CSC#N |
| InChIKey | USRQZOYSVUTGMQ-UHFFFAOYSA-N |
Product Overview
Pentyl thiocyanatoacetate (CAS 5439-31-6), with molecular formula C8H13NO2S and molecular weight 187.07 g/mol. IUPAC: pentyl 2-thiocyanatoacetate.
Chemical Property Profile of Pentyl thiocyanatoacetate
Property Insights of Pentyl thiocyanatoacetate
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Pentyl thiocyanatoacetate. The TPSA of 75.4 Ų falls within the moderate polarity range, balancing permeability and solubility for Pentyl thiocyanatoacetate. Following Lipinski's Rule of Five, Pentyl thiocyanatoacetate 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
Frequently Asked Questions
What is the CAS number of Pentyl thiocyanatoacetate?
The CAS number of Pentyl thiocyanatoacetate is 5439-31-6.
What is the molecular formula of Pentyl thiocyanatoacetate?
The molecular formula of Pentyl thiocyanatoacetate is C8H13NO2S.
What is the molecular weight of Pentyl thiocyanatoacetate?
The molecular weight of Pentyl thiocyanatoacetate is 187.07 g/mol.
Where can I buy Pentyl thiocyanatoacetate?
You can request a quote for Pentyl thiocyanatoacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Pentyl thiocyanatoacetate?
Yes, KEHONG BIO provides custom synthesis services for Pentyl thiocyanatoacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.