硫氰酸庚酯
TL;DR: 硫氰酸庚酯 (CAS 5416-94-4) is a chemical compound with molecular formula C8H15NS and molecular weight 157.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
硫氰酸庚酯
heptyl thiocyanate
Also Known As: Heptyl thiocyanate, n-Heptylrhodanid, Thiocyanic acid, heptyl ester, (heptylsulfanyl)carbonitrile, HEPTYLTHIOCYANATE
| Molecular Formula | C8H15NS |
|---|---|
| Molecular Weight | 157.09 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 49.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 6 |
| Exact Mass | 157.09251 |
| Heavy Atoms | 10 |
| Complexity | 103.0 |
Chemical Identifiers
| CAS Number | 5416-94-4 |
|---|---|
| SMILES | CCCCCCCSC#N |
| InChIKey | MAYXOEYPLLPIBN-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
硫氰酸庚酯 (CAS 5416-94-4), with molecular formula C8H15NS and molecular weight 157.09 g/mol. IUPAC: heptyl thiocyanate.
Chemical Property Profile of 硫氰酸庚酯
Property Insights of 硫氰酸庚酯
The XLogP value of 3.8 indicates that 硫氰酸庚酯 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 49.1 Ų, 硫氰酸庚酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 硫氰酸庚酯 has 0 hydrogen bond donor(s) and 2 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 硫氰酸庚酯?
The CAS number of 硫氰酸庚酯 is 5416-94-4.
What is the molecular formula of 硫氰酸庚酯?
The molecular formula of 硫氰酸庚酯 is C8H15NS.
What is the molecular weight of 硫氰酸庚酯?
The molecular weight of 硫氰酸庚酯 is 157.09 g/mol.
Where can I buy 硫氰酸庚酯?
You can request a quote for 硫氰酸庚酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 硫氰酸庚酯?
Yes, KEHONG BIO provides custom synthesis services for 硫氰酸庚酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.