4,5,6,7-Tetrahydro-2H-1,3-benzodithiol-2-one
TL;DR: 4,5,6,7-Tetrahydro-2H-1,3-benzodithiol-2-one (CAS 698-41-9) is a chemical compound with molecular formula C7H8OS2 and molecular weight 172.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4,5,6,7-tetrahydro-1,3-benzodithiol-2-one
Also Known As: 4,5,6,7-tetrahydro-1,3-benzodithiol-2-one, 4,5,6,7-Tetrahydro-2H-1,3-benzodithiol-2-one, J1.209.257A, 4,5,6,7-tetrahydro-[1,3]benzodithiol-2-one, 1,3-BENZODITHIOL-2-ONE,4,5,6,7-TETRAHYDRO-
| Molecular Formula | C7H8OS2 |
|---|---|
| Molecular Weight | 172.00 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 67.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 172.00166 |
| Heavy Atoms | 10 |
| Complexity | 188.0 |
Chemical Identifiers
| CAS Number | 698-41-9 |
|---|---|
| SMILES | C1CCC2=C(C1)SC(=O)S2 |
| InChIKey | ATEVQEIRKXOSEP-UHFFFAOYSA-N |
Product Overview
4,5,6,7-Tetrahydro-2H-1,3-benzodithiol-2-one (CAS 698-41-9), with molecular formula C7H8OS2 and molecular weight 172.00 g/mol. IUPAC: 4,5,6,7-tetrahydro-1,3-benzodithiol-2-one.
Chemical Property Profile of 4,5,6,7-Tetrahydro-2H-1,3-benzodithiol-2-one
Property Insights of 4,5,6,7-Tetrahydro-2H-1,3-benzodithiol-2-one
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4,5,6,7-Tetrahydro-2H-1,3-benzodithiol-2-one. The TPSA of 67.7 Ų falls within the moderate polarity range, balancing permeability and solubility for 4,5,6,7-Tetrahydro-2H-1,3-benzodithiol-2-one. Following Lipinski's Rule of Five, 4,5,6,7-Tetrahydro-2H-1,3-benzodithiol-2-one has 0 hydrogen bond donor(s) and 3 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 4,5,6,7-Tetrahydro-2H-1,3-benzodithiol-2-one?
The CAS number of 4,5,6,7-Tetrahydro-2H-1,3-benzodithiol-2-one is 698-41-9.
What is the molecular formula of 4,5,6,7-Tetrahydro-2H-1,3-benzodithiol-2-one?
The molecular formula of 4,5,6,7-Tetrahydro-2H-1,3-benzodithiol-2-one is C7H8OS2.
What is the molecular weight of 4,5,6,7-Tetrahydro-2H-1,3-benzodithiol-2-one?
The molecular weight of 4,5,6,7-Tetrahydro-2H-1,3-benzodithiol-2-one is 172.00 g/mol.
Where can I buy 4,5,6,7-Tetrahydro-2H-1,3-benzodithiol-2-one?
You can request a quote for 4,5,6,7-Tetrahydro-2H-1,3-benzodithiol-2-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4,5,6,7-Tetrahydro-2H-1,3-benzodithiol-2-one?
Yes, KEHONG BIO provides custom synthesis services for 4,5,6,7-Tetrahydro-2H-1,3-benzodithiol-2-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.