3-(3-Buten-1-yn-1-yl)-6-(1,3-pentadiyn-1-yl)-1,2-dithiin
TL;DR: 3-(3-Buten-1-yn-1-yl)-6-(1,3-pentadiyn-1-yl)-1,2-dithiin (CAS 71539-72-5) is a chemical compound with molecular formula C13H8S2 and molecular weight 228.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-but-3-en-1-ynyl-6-penta-1,3-diynyldithiine
Also Known As: Thiarubrine B, Thiarubrin B, Thiarubrine B [MI], 3-but-3-en-1-ynyl-6-penta-1,3-diynyldithiine, O-dithiin, 3-(3-buten-1-ynyl)-6-(1,3-pentadiynyl)-
| Molecular Formula | C13H8S2 |
|---|---|
| Molecular Weight | 228.01 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 50.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 228.00674 |
| Heavy Atoms | 15 |
| Complexity | 521.0 |
Chemical Identifiers
| CAS Number | 71539-72-5 |
|---|---|
| SMILES | CC#CC#CC1=CC=C(SS1)C#CC=C |
| InChIKey | BXWWIWROJFOGMW-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-(3-Buten-1-yn-1-yl)-6-(1,3-pentadiyn-1-yl)-1,2-dithiin (CAS 71539-72-5), with molecular formula C13H8S2 and molecular weight 228.01 g/mol. IUPAC: 3-but-3-en-1-ynyl-6-penta-1,3-diynyldithiine.
Chemical Property Profile of 3-(3-Buten-1-yn-1-yl)-6-(1,3-pentadiyn-1-yl)-1,2-dithiin
Property Insights of 3-(3-Buten-1-yn-1-yl)-6-(1,3-pentadiyn-1-yl)-1,2-dithiin
The XLogP value of 3.8 indicates that 3-(3-Buten-1-yn-1-yl)-6-(1,3-pentadiyn-1-yl)-1,2-dithiin is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 50.6 Ų, 3-(3-Buten-1-yn-1-yl)-6-(1,3-pentadiyn-1-yl)-1,2-dithiin exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(3-Buten-1-yn-1-yl)-6-(1,3-pentadiyn-1-yl)-1,2-dithiin 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 3-(3-Buten-1-yn-1-yl)-6-(1,3-pentadiyn-1-yl)-1,2-dithiin?
The CAS number of 3-(3-Buten-1-yn-1-yl)-6-(1,3-pentadiyn-1-yl)-1,2-dithiin is 71539-72-5.
What is the molecular formula of 3-(3-Buten-1-yn-1-yl)-6-(1,3-pentadiyn-1-yl)-1,2-dithiin?
The molecular formula of 3-(3-Buten-1-yn-1-yl)-6-(1,3-pentadiyn-1-yl)-1,2-dithiin is C13H8S2.
What is the molecular weight of 3-(3-Buten-1-yn-1-yl)-6-(1,3-pentadiyn-1-yl)-1,2-dithiin?
The molecular weight of 3-(3-Buten-1-yn-1-yl)-6-(1,3-pentadiyn-1-yl)-1,2-dithiin is 228.01 g/mol.
Where can I buy 3-(3-Buten-1-yn-1-yl)-6-(1,3-pentadiyn-1-yl)-1,2-dithiin?
You can request a quote for 3-(3-Buten-1-yn-1-yl)-6-(1,3-pentadiyn-1-yl)-1,2-dithiin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(3-Buten-1-yn-1-yl)-6-(1,3-pentadiyn-1-yl)-1,2-dithiin?
Yes, KEHONG BIO provides custom synthesis services for 3-(3-Buten-1-yn-1-yl)-6-(1,3-pentadiyn-1-yl)-1,2-dithiin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.