2,3,4,5-Tetrahydro-1-benzothiepine
TL;DR: 2,3,4,5-Tetrahydro-1-benzothiepine (CAS 4370-78-9) is a chemical compound with molecular formula C10H12S and molecular weight 164.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2,3,4,5-tetrahydro-1-benzothiepine
Also Known As: cyclohexathiepane, 2,3,4,5-Tetrahydro-1-benzothiepine, 1-Benzothiepin, 2,3,4,5-tetrahydro-, 2,3,4,5-Tetrahydro-1-benzothiepin, 2,3,4,5-tetrahydrobenzo[b]thiepine
| Molecular Formula | C10H12S |
|---|---|
| Molecular Weight | 164.07 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 25.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 0 |
| Exact Mass | 164.06598 |
| Heavy Atoms | 11 |
| Complexity | 122.0 |
Chemical Identifiers
| CAS Number | 4370-78-9 |
|---|---|
| SMILES | C1CCSC2=CC=CC=C2C1 |
| InChIKey | KZPHSSFCYARZCD-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2,3,4,5-Tetrahydro-1-benzothiepine (CAS 4370-78-9), with molecular formula C10H12S and molecular weight 164.07 g/mol. IUPAC: 2,3,4,5-tetrahydro-1-benzothiepine.
Chemical Property Profile of 2,3,4,5-Tetrahydro-1-benzothiepine
Property Insights of 2,3,4,5-Tetrahydro-1-benzothiepine
The XLogP value of 3.2 indicates that 2,3,4,5-Tetrahydro-1-benzothiepine is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 25.3 Ų, 2,3,4,5-Tetrahydro-1-benzothiepine exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2,3,4,5-Tetrahydro-1-benzothiepine has 0 hydrogen bond donor(s) and 1 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-benzothiepine?
The CAS number of 2,3,4,5-Tetrahydro-1-benzothiepine is 4370-78-9.
What is the molecular formula of 2,3,4,5-Tetrahydro-1-benzothiepine?
The molecular formula of 2,3,4,5-Tetrahydro-1-benzothiepine is C10H12S.
What is the molecular weight of 2,3,4,5-Tetrahydro-1-benzothiepine?
The molecular weight of 2,3,4,5-Tetrahydro-1-benzothiepine is 164.07 g/mol.
Where can I buy 2,3,4,5-Tetrahydro-1-benzothiepine?
You can request a quote for 2,3,4,5-Tetrahydro-1-benzothiepine 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-benzothiepine?
Yes, KEHONG BIO provides custom synthesis services for 2,3,4,5-Tetrahydro-1-benzothiepine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.