![3-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]sulfanyl}-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile structure](/static/products/371/371124-87-7.png)
3-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]sulfanyl}-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
TL;DR: 3-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]sulfanyl}-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CAS 371124-87-7) is a chemical compound with molecular formula C20H19ClN2O2S and molecular weight 386.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
Also Known As: 3-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]sulfanyl}-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile, 3-(((6-chlorobenzo[d][1,3]dioxol-5-yl)methyl)thio)-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile, 3-[(6-chloro(2H-benzo[d]1,3-dioxolan-5-yl))methylthio]-1-ethyl-5,6,7,8-tetrahy droisoquinoline-4-carbonitrile, 3-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
| Molecular Formula | C20H19ClN2O2S |
|---|---|
| Molecular Weight | 386.09 g/mol |
| LogP | 5.06888 |
| Topological Polar Surface Area | 55.14 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 386.08557 |
| Heavy Atoms | 26 |
| Complexity | 907.9049 |
Chemical Identifiers
| CAS Number | 371124-87-7 |
|---|---|
| SMILES | CCC1=NC(=C(C2=C1CCCC2)C#N)SCC3=CC4=C(C=C3Cl)OCO4 |
Product Overview
3-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]sulfanyl}-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CAS 371124-87-7), with molecular formula C20H19ClN2O2S and molecular weight 386.09 g/mol. IUPAC: 3-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
Chemical Property Profile of 3-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]sulfanyl}-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
Property Insights of 3-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]sulfanyl}-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
The XLogP value of 5.06888 indicates that 3-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]sulfanyl}-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 55.14 Ų, 3-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]sulfanyl}-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]sulfanyl}-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile has 0 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]sulfanyl}-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The CAS number of 3-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]sulfanyl}-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is 371124-87-7.
What is the molecular formula of 3-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]sulfanyl}-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The molecular formula of 3-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]sulfanyl}-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is C20H19ClN2O2S.
What is the molecular weight of 3-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]sulfanyl}-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The molecular weight of 3-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]sulfanyl}-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is 386.09 g/mol.
Where can I buy 3-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]sulfanyl}-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
You can request a quote for 3-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]sulfanyl}-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]sulfanyl}-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]sulfanyl}-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.