3-巯基丙酸异癸酯
TL;DR: 3-巯基丙酸异癸酯 (CAS 68908-14-5) is a chemical compound with molecular formula C13H26O2S and molecular weight 246.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-巯基丙酸异癸酯
8-methylnonyl 3-sulfanylpropanoate
Also Known As: Isodecyl 3-mercaptopropionate, Isodecyl beta-mercaptopropionate, 8-methylnonyl 3-sulfanylpropanoate, Propanoic acid, 3-mercapto-, isodecyl ester, 3-Mercaptopropanoic acid 8-methylnonyl ester
| Molecular Formula | C13H26O2S |
|---|---|
| Molecular Weight | 246.17 g/mol |
| LogP | 4.5 |
| Topological Polar Surface Area | 27.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 11 |
| Exact Mass | 246.16534 |
| Heavy Atoms | 16 |
| Complexity | 169.0 |
Chemical Identifiers
| CAS Number | 68908-14-5 |
|---|---|
| SMILES | CC(C)CCCCCCCOC(=O)CCS |
| InChIKey | QIKRYNCEAIKQEH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-巯基丙酸异癸酯 (CAS 68908-14-5), with molecular formula C13H26O2S and molecular weight 246.17 g/mol. IUPAC: 8-methylnonyl 3-sulfanylpropanoate.
Chemical Property Profile of 3-巯基丙酸异癸酯
Property Insights of 3-巯基丙酸异癸酯
The XLogP value of 4.5 indicates that 3-巯基丙酸异癸酯 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 27.3 Ų, 3-巯基丙酸异癸酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-巯基丙酸异癸酯 has 1 hydrogen bond donor(s) and 3 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 3-巯基丙酸异癸酯?
The CAS number of 3-巯基丙酸异癸酯 is 68908-14-5.
What is the molecular formula of 3-巯基丙酸异癸酯?
The molecular formula of 3-巯基丙酸异癸酯 is C13H26O2S.
What is the molecular weight of 3-巯基丙酸异癸酯?
The molecular weight of 3-巯基丙酸异癸酯 is 246.17 g/mol.
Where can I buy 3-巯基丙酸异癸酯?
You can request a quote for 3-巯基丙酸异癸酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-巯基丙酸异癸酯?
Yes, KEHONG BIO provides custom synthesis services for 3-巯基丙酸异癸酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.