3,4-dihydro-2H-1,4-benzoxazepine-5-thione
TL;DR: 3,4-dihydro-2H-1,4-benzoxazepine-5-thione (CAS 21228-44-4) is a chemical compound with molecular formula C9H9NOS and molecular weight 179.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3,4-dihydro-2H-1,4-benzoxazepine-5-thione
Also Known As: 3,4-dihydro-2H-1,4-benzoxazepine-5-thione, 3,4-dihydro-2H-benzo[f][1,4]oxazepine-5-thione, 3,4-Dihydro-1,4-benzoxazepine-5(2H)-thione
| Molecular Formula | C9H9NOS |
|---|---|
| Molecular Weight | 179.04 g/mol |
| LogP | 1.3441 |
| Topological Polar Surface Area | 21.26 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 179.04048 |
| Heavy Atoms | 12 |
| Complexity | 311.15176 |
Chemical Identifiers
| CAS Number | 21228-44-4 |
|---|---|
| SMILES | C1COC2=CC=CC=C2C(=S)N1 |
Product Overview
3,4-dihydro-2H-1,4-benzoxazepine-5-thione (CAS 21228-44-4), with molecular formula C9H9NOS and molecular weight 179.04 g/mol. IUPAC: 3,4-dihydro-2H-1,4-benzoxazepine-5-thione.
Chemical Property Profile of 3,4-dihydro-2H-1,4-benzoxazepine-5-thione
Property Insights of 3,4-dihydro-2H-1,4-benzoxazepine-5-thione
The XLogP value of 1.3441 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,4-dihydro-2H-1,4-benzoxazepine-5-thione. With a topological polar surface area (TPSA) of 21.26 Ų, 3,4-dihydro-2H-1,4-benzoxazepine-5-thione exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3,4-dihydro-2H-1,4-benzoxazepine-5-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 3,4-dihydro-2H-1,4-benzoxazepine-5-thione?
The CAS number of 3,4-dihydro-2H-1,4-benzoxazepine-5-thione is 21228-44-4.
What is the molecular formula of 3,4-dihydro-2H-1,4-benzoxazepine-5-thione?
The molecular formula of 3,4-dihydro-2H-1,4-benzoxazepine-5-thione is C9H9NOS.
What is the molecular weight of 3,4-dihydro-2H-1,4-benzoxazepine-5-thione?
The molecular weight of 3,4-dihydro-2H-1,4-benzoxazepine-5-thione is 179.04 g/mol.
Where can I buy 3,4-dihydro-2H-1,4-benzoxazepine-5-thione?
You can request a quote for 3,4-dihydro-2H-1,4-benzoxazepine-5-thione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,4-dihydro-2H-1,4-benzoxazepine-5-thione?
Yes, KEHONG BIO provides custom synthesis services for 3,4-dihydro-2H-1,4-benzoxazepine-5-thione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.