1-Methylthio-1,3-butadiene
TL;DR: 1-Methylthio-1,3-butadiene (CAS 39198-70-4) is a chemical compound with molecular formula C5H8S and molecular weight 100.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-methylsulfanylbuta-1,3-diene
Also Known As: methylthiobutadiene, 1-methylthio-1,3-butadiene, 1,3-Butadiene, 1-(methylthio)-, (E)-, 1,3-Butadiene, 1-(methylthio)-, (Z)-
| Molecular Formula | C5H8S |
|---|---|
| Molecular Weight | 100.03 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 25.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 2 |
| Exact Mass | 100.03467 |
| Heavy Atoms | 6 |
| Complexity | 55.0 |
Chemical Identifiers
| CAS Number | 39198-70-4 |
|---|---|
| SMILES | CSC=CC=C |
| InChIKey | FEENQOXXWHCDCN-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-Methylthio-1,3-butadiene (CAS 39198-70-4), with molecular formula C5H8S and molecular weight 100.03 g/mol. IUPAC: 1-methylsulfanylbuta-1,3-diene.
Chemical Property Profile of 1-Methylthio-1,3-butadiene
Property Insights of 1-Methylthio-1,3-butadiene
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-Methylthio-1,3-butadiene. With a topological polar surface area (TPSA) of 25.3 Ų, 1-Methylthio-1,3-butadiene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Methylthio-1,3-butadiene has 0 hydrogen bond donor(s) and 1 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 1-Methylthio-1,3-butadiene?
The CAS number of 1-Methylthio-1,3-butadiene is 39198-70-4.
What is the molecular formula of 1-Methylthio-1,3-butadiene?
The molecular formula of 1-Methylthio-1,3-butadiene is C5H8S.
What is the molecular weight of 1-Methylthio-1,3-butadiene?
The molecular weight of 1-Methylthio-1,3-butadiene is 100.03 g/mol.
Where can I buy 1-Methylthio-1,3-butadiene?
You can request a quote for 1-Methylthio-1,3-butadiene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Methylthio-1,3-butadiene?
Yes, KEHONG BIO provides custom synthesis services for 1-Methylthio-1,3-butadiene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.