thioaceticacid,S-t-butylester
TL;DR: thioaceticacid,S-t-butylester (CAS 68931-52-2) is a chemical compound with molecular formula C16H24O2S and molecular weight 280.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S-tert-butyl 2-(3-oxo-2-pent-2-ynylcyclopentyl)ethanethioate
Also Known As: thioaceticacid,S-t-butylester, Dehydrothiojasmonsaeure-S-t-butylester, S-tert-butyl 2-(3-oxo-2-pent-2-ynylcyclopentyl)ethanethioate, (3-Oxo-2-pent-2-ynylcyclopentyl)thioacetic acid, S-t-butyl ester, S-(tert-Butyl) [3-oxo-2-(2-pentynyl)cyclopentyl]ethanethioate
| Molecular Formula | C16H24O2S |
|---|---|
| Molecular Weight | 280.15 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 59.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 280.1497 |
| Heavy Atoms | 19 |
| Complexity | 405.0 |
Chemical Identifiers
| CAS Number | 68931-52-2 |
|---|---|
| SMILES | CCC#CCC1C(CCC1=O)CC(=O)SC(C)(C)C |
| InChIKey | IJMILRJXBDCLQT-UHFFFAOYSA-N |
Product Overview
thioaceticacid,S-t-butylester (CAS 68931-52-2), with molecular formula C16H24O2S and molecular weight 280.15 g/mol. IUPAC: S-tert-butyl 2-(3-oxo-2-pent-2-ynylcyclopentyl)ethanethioate.
Chemical Property Profile of thioaceticacid,S-t-butylester
Property Insights of thioaceticacid,S-t-butylester
The XLogP value of 3.2 indicates that thioaceticacid,S-t-butylester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 59.4 Ų, thioaceticacid,S-t-butylester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, thioaceticacid,S-t-butylester has 0 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 thioaceticacid,S-t-butylester?
The CAS number of thioaceticacid,S-t-butylester is 68931-52-2.
What is the molecular formula of thioaceticacid,S-t-butylester?
The molecular formula of thioaceticacid,S-t-butylester is C16H24O2S.
What is the molecular weight of thioaceticacid,S-t-butylester?
The molecular weight of thioaceticacid,S-t-butylester is 280.15 g/mol.
Where can I buy thioaceticacid,S-t-butylester?
You can request a quote for thioaceticacid,S-t-butylester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for thioaceticacid,S-t-butylester?
Yes, KEHONG BIO provides custom synthesis services for thioaceticacid,S-t-butylester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.