1,4-Dithiin
TL;DR: 1,4-Dithiin (CAS 29904-98-1) is a chemical compound with molecular formula C1=CSC=CS1 and molecular weight 115.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,4-dithiine
Also Known As: 1,4-Dithiin, 1,4-dithiine, 1,4-Dithia-2,5-cyclohexadiene, 1,4-dithiacyclohexa-2,5-diene, J1.021.472F
| Molecular Formula | C1=CSC=CS1 |
|---|---|
| Molecular Weight | 115.98 g/mol |
| LogP | 1.3 |
| Topological Polar Surface Area | 50.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 115.97544 |
| Heavy Atoms | 6 |
| Complexity | 63.0 |
Chemical Identifiers
| CAS Number | 29904-98-1 |
|---|---|
| SMILES | C1=CSC=CS1 |
| InChIKey | AKAIWNDBVZJOAJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 13 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,4-Dithiin (CAS 29904-98-1), with molecular formula C1=CSC=CS1 and molecular weight 115.98 g/mol. IUPAC: 1,4-dithiine.
Chemical Property Profile of 1,4-Dithiin
Property Insights of 1,4-Dithiin
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,4-Dithiin. With a topological polar surface area (TPSA) of 50.6 Ų, 1,4-Dithiin exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,4-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 1,4-Dithiin?
The CAS number of 1,4-Dithiin is 29904-98-1.
What is the molecular formula of 1,4-Dithiin?
The molecular formula of 1,4-Dithiin is C1=CSC=CS1.
What is the molecular weight of 1,4-Dithiin?
The molecular weight of 1,4-Dithiin is 115.98 g/mol.
Where can I buy 1,4-Dithiin?
You can request a quote for 1,4-Dithiin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,4-Dithiin?
Yes, KEHONG BIO provides custom synthesis services for 1,4-Dithiin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.