S-phenyl 3-methylbut-2-enethioate
TL;DR: S-phenyl 3-methylbut-2-enethioate (CAS 70030-51-2) is a chemical compound with molecular formula C11H12OS and molecular weight 192.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S-phenyl 3-methylbut-2-enethioate
Also Known As: S-phenyl 3-methylbut-2-enethioate, 3-methyl-but-2-enethioic acid S-phenyl ester, 2-Butenethioic acid, 3-methyl-, S-phenyl ester, 2-Butenethioic acid,3-methyl-, S-phenyl ester
| Molecular Formula | C11H12OS |
|---|---|
| Molecular Weight | 192.06 g/mol |
| LogP | 3.7 |
| Topological Polar Surface Area | 42.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 192.06088 |
| Heavy Atoms | 13 |
| Complexity | 198.0 |
Chemical Identifiers
| CAS Number | 70030-51-2 |
|---|---|
| SMILES | CC(=CC(=O)SC1=CC=CC=C1)C |
| InChIKey | DUWSYFKVXXEFID-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
S-phenyl 3-methylbut-2-enethioate (CAS 70030-51-2), with molecular formula C11H12OS and molecular weight 192.06 g/mol. IUPAC: S-phenyl 3-methylbut-2-enethioate.
Chemical Property Profile of S-phenyl 3-methylbut-2-enethioate
Property Insights of S-phenyl 3-methylbut-2-enethioate
The XLogP value of 3.7 indicates that S-phenyl 3-methylbut-2-enethioate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 42.4 Ų, S-phenyl 3-methylbut-2-enethioate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, S-phenyl 3-methylbut-2-enethioate 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-phenyl 3-methylbut-2-enethioate?
The CAS number of S-phenyl 3-methylbut-2-enethioate is 70030-51-2.
What is the molecular formula of S-phenyl 3-methylbut-2-enethioate?
The molecular formula of S-phenyl 3-methylbut-2-enethioate is C11H12OS.
What is the molecular weight of S-phenyl 3-methylbut-2-enethioate?
The molecular weight of S-phenyl 3-methylbut-2-enethioate is 192.06 g/mol.
Where can I buy S-phenyl 3-methylbut-2-enethioate?
You can request a quote for S-phenyl 3-methylbut-2-enethioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for S-phenyl 3-methylbut-2-enethioate?
Yes, KEHONG BIO provides custom synthesis services for S-phenyl 3-methylbut-2-enethioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.