2-(Methylthio)-1,3-benzodithiol-1-ium
TL;DR: 2-(Methylthio)-1,3-benzodithiol-1-ium (CAS 45894-72-2) is a chemical compound with molecular formula C8H7S3+ and molecular weight 198.97 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-methylsulfanyl-1,3-benzodithiol-3-ium
Also Known As: 2-(Methylthio)-1,3-benzodithiol-1-ium, NCI60_009381, 1,3-benzodithiol-2-ylidene(methyl)sulfanium, 2-(Methylsulfanyl)-1,3-benzodithiol-1-ium
| Molecular Formula | C8H7S3+ |
|---|---|
| Molecular Weight | 198.97 g/mol |
| LogP | 3.9658 |
| Topological Polar Surface Area | 81.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 198.971 |
| Heavy Atoms | 11 |
| Complexity | 123.0 |
Chemical Identifiers
| CAS Number | 45894-72-2 |
|---|---|
| SMILES | CSC1=[S+]C2=CC=CC=C2S1 |
| InChIKey | KPMASOTVMNCZMA-UHFFFAOYSA-N |
Product Overview
2-(Methylthio)-1,3-benzodithiol-1-ium (CAS 45894-72-2), with molecular formula C8H7S3+ and molecular weight 198.97 g/mol. IUPAC: 2-methylsulfanyl-1,3-benzodithiol-3-ium.
Chemical Property Profile of 2-(Methylthio)-1,3-benzodithiol-1-ium
Property Insights of 2-(Methylthio)-1,3-benzodithiol-1-ium
The XLogP value of 3.9658 indicates that 2-(Methylthio)-1,3-benzodithiol-1-ium is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 81.8 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-(Methylthio)-1,3-benzodithiol-1-ium. Following Lipinski's Rule of Five, 2-(Methylthio)-1,3-benzodithiol-1-ium 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 2-(Methylthio)-1,3-benzodithiol-1-ium?
The CAS number of 2-(Methylthio)-1,3-benzodithiol-1-ium is 45894-72-2.
What is the molecular formula of 2-(Methylthio)-1,3-benzodithiol-1-ium?
The molecular formula of 2-(Methylthio)-1,3-benzodithiol-1-ium is C8H7S3+.
What is the molecular weight of 2-(Methylthio)-1,3-benzodithiol-1-ium?
The molecular weight of 2-(Methylthio)-1,3-benzodithiol-1-ium is 198.97 g/mol.
Where can I buy 2-(Methylthio)-1,3-benzodithiol-1-ium?
You can request a quote for 2-(Methylthio)-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 2-(Methylthio)-1,3-benzodithiol-1-ium?
Yes, KEHONG BIO provides custom synthesis services for 2-(Methylthio)-1,3-benzodithiol-1-ium and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.