5-Methyl-1,3-benzoxazole-2(3H)-thione
TL;DR: 5-Methyl-1,3-benzoxazole-2(3H)-thione (CAS 22876-22-8) is a chemical compound with molecular formula C8H7NOS and molecular weight 165.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-methyl-3H-1,3-benzoxazole-2-thione
Also Known As: 5-Methylbenzo[d]oxazole-2(3H)-thione, 2-Mercapto-5-methylbenzoxazole, 5-methyl-1,3-benzoxazole-2-thiol, 5-methyl-3H-1,3-benzoxazole-2-thione, 5-METHYLBENZO[D]OXAZOLE-2-THIOL
| Molecular Formula | C8H7NOS |
|---|---|
| Molecular Weight | 165.02 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 53.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 165.02484 |
| Heavy Atoms | 11 |
| Complexity | 183.0 |
Chemical Identifiers
| CAS Number | 22876-22-8 |
|---|---|
| SMILES | CC1=CC2=C(C=C1)OC(=S)N2 |
| InChIKey | SSWZUOXLFTXIEZ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
5-Methyl-1,3-benzoxazole-2(3H)-thione (CAS 22876-22-8), with molecular formula C8H7NOS and molecular weight 165.02 g/mol. IUPAC: 5-methyl-3H-1,3-benzoxazole-2-thione.
Chemical Property Profile of 5-Methyl-1,3-benzoxazole-2(3H)-thione
Property Insights of 5-Methyl-1,3-benzoxazole-2(3H)-thione
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5-Methyl-1,3-benzoxazole-2(3H)-thione. With a topological polar surface area (TPSA) of 53.4 Ų, 5-Methyl-1,3-benzoxazole-2(3H)-thione exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 5-Methyl-1,3-benzoxazole-2(3H)-thione has 1 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 5-Methyl-1,3-benzoxazole-2(3H)-thione?
The CAS number of 5-Methyl-1,3-benzoxazole-2(3H)-thione is 22876-22-8.
What is the molecular formula of 5-Methyl-1,3-benzoxazole-2(3H)-thione?
The molecular formula of 5-Methyl-1,3-benzoxazole-2(3H)-thione is C8H7NOS.
What is the molecular weight of 5-Methyl-1,3-benzoxazole-2(3H)-thione?
The molecular weight of 5-Methyl-1,3-benzoxazole-2(3H)-thione is 165.02 g/mol.
Where can I buy 5-Methyl-1,3-benzoxazole-2(3H)-thione?
You can request a quote for 5-Methyl-1,3-benzoxazole-2(3H)-thione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-Methyl-1,3-benzoxazole-2(3H)-thione?
Yes, KEHONG BIO provides custom synthesis services for 5-Methyl-1,3-benzoxazole-2(3H)-thione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.