4-(6,11-Dihydrodibenzo(b,e)thiepin-11-ylidene)-1-methyltetrahydrothiopyranium iodide
TL;DR: 4-(6,11-Dihydrodibenzo(b,e)thiepin-11-ylidene)-1-methyltetrahydrothiopyranium iodide (CAS 116196-99-7) is a chemical compound with molecular formula C20H21IS2 and molecular weight 452.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
11-(1-methylthian-1-ium-4-ylidene)-6H-benzo[c][1]benzothiepine iodide
Also Known As: 4-(6,11-Dihydrodibenzo(b,e)thiepin-11-ylidene)-1-methyltetrahydrothiopyranium iodide, Tetrahydro-4-(6,11-dihydrodibenzo(b,e)thiepin-11-ylidene)-1-methyl-2H-thiopyranium iodide, 2H-Thiopyranium, 4-(dibenzo(b,e)thiepin-11(6H)-ylidene)-tetrahydro-1-methyl-, iodide, 2H-Thiopyranium, tetrahydro-4-(6,11-dihydrodibenzo(b,e)thiepin-11-ylidene)-1-methyl-, iodide, 2H-Thiopyranium, 4-(dibenzo(b,e)thiepin-11(6H)-ylidene)-tetrahydro-1-methyl-, iodide (9CI)
| Molecular Formula | C20H21IS2 |
|---|---|
| Molecular Weight | 452.01 g/mol |
| LogP | 2.1401 |
| Topological Polar Surface Area | 0.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 0 |
| Exact Mass | 452.01294 |
| Heavy Atoms | 23 |
| Complexity | 676.42645 |
Chemical Identifiers
| CAS Number | 116196-99-7 |
|---|---|
| SMILES | C[S+]1CCC(=C2C3=CC=CC=C3CSC4=CC=CC=C42)CC1.[I-] |
Product Overview
4-(6,11-Dihydrodibenzo(b,e)thiepin-11-ylidene)-1-methyltetrahydrothiopyranium iodide (CAS 116196-99-7), with molecular formula C20H21IS2 and molecular weight 452.01 g/mol. IUPAC: 11-(1-methylthian-1-ium-4-ylidene)-6H-benzo[c][1]benzothiepine iodide.
Chemical Property Profile of 4-(6,11-Dihydrodibenzo(b,e)thiepin-11-ylidene)-1-methyltetrahydrothiopyranium iodide
Property Insights of 4-(6,11-Dihydrodibenzo(b,e)thiepin-11-ylidene)-1-methyltetrahydrothiopyranium iodide
The XLogP value of 2.1401 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(6,11-Dihydrodibenzo(b,e)thiepin-11-ylidene)-1-methyltetrahydrothiopyranium iodide. With a topological polar surface area (TPSA) of 0.0 Ų, 4-(6,11-Dihydrodibenzo(b,e)thiepin-11-ylidene)-1-methyltetrahydrothiopyranium iodide exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-(6,11-Dihydrodibenzo(b,e)thiepin-11-ylidene)-1-methyltetrahydrothiopyranium iodide 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 4-(6,11-Dihydrodibenzo(b,e)thiepin-11-ylidene)-1-methyltetrahydrothiopyranium iodide?
The CAS number of 4-(6,11-Dihydrodibenzo(b,e)thiepin-11-ylidene)-1-methyltetrahydrothiopyranium iodide is 116196-99-7.
What is the molecular formula of 4-(6,11-Dihydrodibenzo(b,e)thiepin-11-ylidene)-1-methyltetrahydrothiopyranium iodide?
The molecular formula of 4-(6,11-Dihydrodibenzo(b,e)thiepin-11-ylidene)-1-methyltetrahydrothiopyranium iodide is C20H21IS2.
What is the molecular weight of 4-(6,11-Dihydrodibenzo(b,e)thiepin-11-ylidene)-1-methyltetrahydrothiopyranium iodide?
The molecular weight of 4-(6,11-Dihydrodibenzo(b,e)thiepin-11-ylidene)-1-methyltetrahydrothiopyranium iodide is 452.01 g/mol.
Where can I buy 4-(6,11-Dihydrodibenzo(b,e)thiepin-11-ylidene)-1-methyltetrahydrothiopyranium iodide?
You can request a quote for 4-(6,11-Dihydrodibenzo(b,e)thiepin-11-ylidene)-1-methyltetrahydrothiopyranium iodide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(6,11-Dihydrodibenzo(b,e)thiepin-11-ylidene)-1-methyltetrahydrothiopyranium iodide?
Yes, KEHONG BIO provides custom synthesis services for 4-(6,11-Dihydrodibenzo(b,e)thiepin-11-ylidene)-1-methyltetrahydrothiopyranium iodide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.