Isopropyl thiiraneoctanoate
TL;DR: Isopropyl thiiraneoctanoate (CAS 98072-22-1) is a chemical compound with molecular formula C21H40O2S and molecular weight 356.27 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
propan-2-yl 8-(3-octylthiiran-2-yl)octanoate
Also Known As: Isopropyl thiiraneoctanoate, isopropylthiiraneoctanoate, propan-2-yl 8-(3-octylthiiran-2-yl)octanoate, 3-Octylthiiraneoctanoic acid 1-methylethyl ester, Isopropyl thiiraneoctanoate, , CID113486, 98072-22-1
| Molecular Formula | C21H40O2S |
|---|---|
| Molecular Weight | 356.27 g/mol |
| LogP | 8.1 |
| Topological Polar Surface Area | 51.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 17 |
| Exact Mass | 356.2749 |
| Heavy Atoms | 24 |
| Complexity | 317.0 |
Chemical Identifiers
| CAS Number | 98072-22-1 |
|---|---|
| SMILES | CCCCCCCCC1C(S1)CCCCCCCC(=O)OC(C)C |
| InChIKey | PRGWGGUPVKSNMA-UHFFFAOYSA-N |
Product Overview
Isopropyl thiiraneoctanoate (CAS 98072-22-1), with molecular formula C21H40O2S and molecular weight 356.27 g/mol. IUPAC: propan-2-yl 8-(3-octylthiiran-2-yl)octanoate.
Chemical Property Profile of Isopropyl thiiraneoctanoate
Property Insights of Isopropyl thiiraneoctanoate
The XLogP value of 8.1 indicates that Isopropyl thiiraneoctanoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 51.6 Ų, Isopropyl thiiraneoctanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isopropyl thiiraneoctanoate has 0 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Isopropyl thiiraneoctanoate?
The CAS number of Isopropyl thiiraneoctanoate is 98072-22-1.
What is the molecular formula of Isopropyl thiiraneoctanoate?
The molecular formula of Isopropyl thiiraneoctanoate is C21H40O2S.
What is the molecular weight of Isopropyl thiiraneoctanoate?
The molecular weight of Isopropyl thiiraneoctanoate is 356.27 g/mol.
Where can I buy Isopropyl thiiraneoctanoate?
You can request a quote for Isopropyl thiiraneoctanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isopropyl thiiraneoctanoate?
Yes, KEHONG BIO provides custom synthesis services for Isopropyl thiiraneoctanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.