2,3,4,5-Tetrahydro-1-benzothiepin-5-yl acetate
TL;DR: 2,3,4,5-Tetrahydro-1-benzothiepin-5-yl acetate (CAS 108757-47-7) is a chemical compound with molecular formula C12H14O2S and molecular weight 222.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2,3,4,5-tetrahydro-1-benzothiepin-5-yl acetate
Also Known As: 5-acetoxy-2,3,4,5-tetrahydro-benzo[b]thiepine, 2,3,4,5-tetrahydro-1-benzothiepin-5-yl acetate
| Molecular Formula | C12H14O2S |
|---|---|
| Molecular Weight | 222.07 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 51.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 222.07146 |
| Heavy Atoms | 15 |
| Complexity | 230.0 |
Chemical Identifiers
| CAS Number | 108757-47-7 |
|---|---|
| SMILES | CC(=O)OC1CCCSC2=CC=CC=C12 |
| InChIKey | SOPKMSOXJXQQSH-UHFFFAOYSA-N |
Product Overview
2,3,4,5-Tetrahydro-1-benzothiepin-5-yl acetate (CAS 108757-47-7), with molecular formula C12H14O2S and molecular weight 222.07 g/mol. IUPAC: 2,3,4,5-tetrahydro-1-benzothiepin-5-yl acetate.
Chemical Property Profile of 2,3,4,5-Tetrahydro-1-benzothiepin-5-yl acetate
Property Insights of 2,3,4,5-Tetrahydro-1-benzothiepin-5-yl acetate
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2,3,4,5-Tetrahydro-1-benzothiepin-5-yl acetate. With a topological polar surface area (TPSA) of 51.6 Ų, 2,3,4,5-Tetrahydro-1-benzothiepin-5-yl acetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2,3,4,5-Tetrahydro-1-benzothiepin-5-yl acetate 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 2,3,4,5-Tetrahydro-1-benzothiepin-5-yl acetate?
The CAS number of 2,3,4,5-Tetrahydro-1-benzothiepin-5-yl acetate is 108757-47-7.
What is the molecular formula of 2,3,4,5-Tetrahydro-1-benzothiepin-5-yl acetate?
The molecular formula of 2,3,4,5-Tetrahydro-1-benzothiepin-5-yl acetate is C12H14O2S.
What is the molecular weight of 2,3,4,5-Tetrahydro-1-benzothiepin-5-yl acetate?
The molecular weight of 2,3,4,5-Tetrahydro-1-benzothiepin-5-yl acetate is 222.07 g/mol.
Where can I buy 2,3,4,5-Tetrahydro-1-benzothiepin-5-yl acetate?
You can request a quote for 2,3,4,5-Tetrahydro-1-benzothiepin-5-yl acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2,3,4,5-Tetrahydro-1-benzothiepin-5-yl acetate?
Yes, KEHONG BIO provides custom synthesis services for 2,3,4,5-Tetrahydro-1-benzothiepin-5-yl acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.