![5-Benzo[1,3]dioxol-5-yl-[1,3,4]oxadiazole-2-thiol structure](/static/products/6369/63698-75-9.webp)
5-Benzo[1,3]dioxol-5-yl-[1,3,4]oxadiazole-2-thiol
TL;DR: 5-Benzo[1,3]dioxol-5-yl-[1,3,4]oxadiazole-2-thiol (CAS 63698-75-9) is a chemical compound with molecular formula C9H6N2O3S and molecular weight 222.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-(1,3-benzodioxol-5-yl)-3H-1,3,4-oxadiazole-2-thione
Also Known As: 5-Benzo[1,3]dioxol-5-yl-[1,3,4]oxadiazole-2-thiol, 5-(1,3-benzodioxol-5-yl)-3H-1,3,4-oxadiazole-2-thione, 5-(1,3-dioxaindan-5-yl)-1,3,4-oxadiazole-2-thiol, J1.909.606H, 5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazole-2-thiol
| Molecular Formula | C9H6N2O3S |
|---|---|
| Molecular Weight | 222.01 g/mol |
| LogP | 2.12789 |
| Topological Polar Surface Area | 60.28 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 222.00992 |
| Heavy Atoms | 15 |
| Complexity | 560.4802 |
Chemical Identifiers
| CAS Number | 63698-75-9 |
|---|---|
| SMILES | C1OC2=C(O1)C=C(C=C2)C3=NNC(=S)O3 |
Product Overview
5-Benzo[1,3]dioxol-5-yl-[1,3,4]oxadiazole-2-thiol (CAS 63698-75-9), with molecular formula C9H6N2O3S and molecular weight 222.01 g/mol. IUPAC: 5-(1,3-benzodioxol-5-yl)-3H-1,3,4-oxadiazole-2-thione.
Chemical Property Profile of 5-Benzo[1,3]dioxol-5-yl-[1,3,4]oxadiazole-2-thiol
Property Insights of 5-Benzo[1,3]dioxol-5-yl-[1,3,4]oxadiazole-2-thiol
The XLogP value of 2.12789 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5-Benzo[1,3]dioxol-5-yl-[1,3,4]oxadiazole-2-thiol. The TPSA of 60.28 Ų falls within the moderate polarity range, balancing permeability and solubility for 5-Benzo[1,3]dioxol-5-yl-[1,3,4]oxadiazole-2-thiol. Following Lipinski's Rule of Five, 5-Benzo[1,3]dioxol-5-yl-[1,3,4]oxadiazole-2-thiol has 1 hydrogen bond donor(s) and 5 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 5-Benzo[1,3]dioxol-5-yl-[1,3,4]oxadiazole-2-thiol?
The CAS number of 5-Benzo[1,3]dioxol-5-yl-[1,3,4]oxadiazole-2-thiol is 63698-75-9.
What is the molecular formula of 5-Benzo[1,3]dioxol-5-yl-[1,3,4]oxadiazole-2-thiol?
The molecular formula of 5-Benzo[1,3]dioxol-5-yl-[1,3,4]oxadiazole-2-thiol is C9H6N2O3S.
What is the molecular weight of 5-Benzo[1,3]dioxol-5-yl-[1,3,4]oxadiazole-2-thiol?
The molecular weight of 5-Benzo[1,3]dioxol-5-yl-[1,3,4]oxadiazole-2-thiol is 222.01 g/mol.
Where can I buy 5-Benzo[1,3]dioxol-5-yl-[1,3,4]oxadiazole-2-thiol?
You can request a quote for 5-Benzo[1,3]dioxol-5-yl-[1,3,4]oxadiazole-2-thiol directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-Benzo[1,3]dioxol-5-yl-[1,3,4]oxadiazole-2-thiol?
Yes, KEHONG BIO provides custom synthesis services for 5-Benzo[1,3]dioxol-5-yl-[1,3,4]oxadiazole-2-thiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.