1,3-Benzodithiol-1-ium
TL;DR: 1,3-Benzodithiol-1-ium (CAS 274-31-7) is a chemical compound with molecular formula C7H5S2+ and molecular weight 152.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3-benzodithiol-3-ium
Also Known As: 1,3-benzodithiol-1-ium, 1,3-benzodithiol-3-ium, 1,3-benzodithiol-2-ylium, 1-Thionia-3-thia-3H-indene, 2H-1,3-benzodithiol-2-ylium
| Molecular Formula | C7H5S2+ |
|---|---|
| Molecular Weight | 152.98 g/mol |
| LogP | 3.2439 |
| Topological Polar Surface Area | 56.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 0 |
| Exact Mass | 152.98326 |
| Heavy Atoms | 9 |
| Complexity | 91.0 |
Chemical Identifiers
| CAS Number | 274-31-7 |
|---|---|
| SMILES | C1=CC=C2C(=C1)SC=[S+]2 |
| InChIKey | WGHQUJVDEAGKKT-UHFFFAOYSA-N |
Product Overview
1,3-Benzodithiol-1-ium (CAS 274-31-7), with molecular formula C7H5S2+ and molecular weight 152.98 g/mol. IUPAC: 1,3-benzodithiol-3-ium.
Chemical Property Profile of 1,3-Benzodithiol-1-ium
Property Insights of 1,3-Benzodithiol-1-ium
The XLogP value of 3.2439 indicates that 1,3-Benzodithiol-1-ium is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 56.5 Ų, 1,3-Benzodithiol-1-ium exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,3-Benzodithiol-1-ium 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 1,3-Benzodithiol-1-ium?
The CAS number of 1,3-Benzodithiol-1-ium is 274-31-7.
What is the molecular formula of 1,3-Benzodithiol-1-ium?
The molecular formula of 1,3-Benzodithiol-1-ium is C7H5S2+.
What is the molecular weight of 1,3-Benzodithiol-1-ium?
The molecular weight of 1,3-Benzodithiol-1-ium is 152.98 g/mol.
Where can I buy 1,3-Benzodithiol-1-ium?
You can request a quote for 1,3-Benzodithiol-1-ium directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,3-Benzodithiol-1-ium?
Yes, KEHONG BIO provides custom synthesis services for 1,3-Benzodithiol-1-ium and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.