S-Isopropyl 3-methylthiocrotonate
TL;DR: S-Isopropyl 3-methylthiocrotonate (CAS 34365-79-2) is a chemical compound with molecular formula C8H14OS and molecular weight 158.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S-propan-2-yl 3-methylbut-2-enethioate
Also Known As: s-isopropyl thiosenecioate, S-Isopropyl 3-methylbut-2-enethioate, S-Isopropyl 3-methylthiocrotonate, S-propan-2-yl 3-methylbut-2-enethioate, FEMA NO. 4260
| Molecular Formula | C8H14OS |
|---|---|
| Molecular Weight | 158.08 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 42.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 158.07654 |
| Heavy Atoms | 10 |
| Complexity | 143.0 |
| Boiling Point | 236.00 °C. @ 760.00 mm Hg |
| Density | 1.006-1.012 |
| Solubility | very slightly |
| Refractive Index | 1.486-1.492 |
Chemical Identifiers
| CAS Number | 34365-79-2 |
|---|---|
| SMILES | CC(C)SC(=O)C=C(C)C |
| InChIKey | IZVXTRDVESJRTA-UHFFFAOYSA-N |
Product Overview
S-Isopropyl 3-methylthiocrotonate (CAS 34365-79-2), with molecular formula C8H14OS and molecular weight 158.08 g/mol. IUPAC: S-propan-2-yl 3-methylbut-2-enethioate.
Chemical Property Profile of S-Isopropyl 3-methylthiocrotonate
Property Insights of S-Isopropyl 3-methylthiocrotonate
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for S-Isopropyl 3-methylthiocrotonate. With a topological polar surface area (TPSA) of 42.4 Ų, S-Isopropyl 3-methylthiocrotonate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, S-Isopropyl 3-methylthiocrotonate 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 S-Isopropyl 3-methylthiocrotonate?
The CAS number of S-Isopropyl 3-methylthiocrotonate is 34365-79-2.
What is the molecular formula of S-Isopropyl 3-methylthiocrotonate?
The molecular formula of S-Isopropyl 3-methylthiocrotonate is C8H14OS.
What is the molecular weight of S-Isopropyl 3-methylthiocrotonate?
The molecular weight of S-Isopropyl 3-methylthiocrotonate is 158.08 g/mol.
Where can I buy S-Isopropyl 3-methylthiocrotonate?
You can request a quote for S-Isopropyl 3-methylthiocrotonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for S-Isopropyl 3-methylthiocrotonate?
Yes, KEHONG BIO provides custom synthesis services for S-Isopropyl 3-methylthiocrotonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.