1-Methylthio-3,3-pentamethylene-3,4-dihydroisoquinoline
TL;DR: 1-Methylthio-3,3-pentamethylene-3,4-dihydroisoquinoline (CAS 313661-17-5) is a chemical compound with molecular formula C15H19NS and molecular weight 245.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-methylsulfanylspiro[4H-isoquinoline-3,1'-cyclohexane]
Also Known As: BAS 00899343, 1-methylsulfanylspiro[4H-isoquinoline-3,1'-cyclohexane], AF-407/32344027, 1-methylthio-3,3-pentamethylene-3,4-dihydroisoquinoline, 1'-(methylthio)-4'H-spiro[cyclohexane-1,3'-isoquinoline]
| Molecular Formula | C15H19NS |
|---|---|
| Molecular Weight | 245.12 g/mol |
| LogP | 3.9 |
| Topological Polar Surface Area | 37.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 245.12383 |
| Heavy Atoms | 17 |
| Complexity | 304.0 |
Chemical Identifiers
| CAS Number | 313661-17-5 |
|---|---|
| SMILES | CSC1=NC2(CCCCC2)CC3=CC=CC=C31 |
| InChIKey | UZOCPHMRKUGGRG-UHFFFAOYSA-N |
Product Overview
1-Methylthio-3,3-pentamethylene-3,4-dihydroisoquinoline (CAS 313661-17-5), with molecular formula C15H19NS and molecular weight 245.12 g/mol. IUPAC: 1-methylsulfanylspiro[4H-isoquinoline-3,1'-cyclohexane].
Chemical Property Profile of 1-Methylthio-3,3-pentamethylene-3,4-dihydroisoquinoline
Property Insights of 1-Methylthio-3,3-pentamethylene-3,4-dihydroisoquinoline
The XLogP value of 3.9 indicates that 1-Methylthio-3,3-pentamethylene-3,4-dihydroisoquinoline is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 37.7 Ų, 1-Methylthio-3,3-pentamethylene-3,4-dihydroisoquinoline exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Methylthio-3,3-pentamethylene-3,4-dihydroisoquinoline has 0 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 1-Methylthio-3,3-pentamethylene-3,4-dihydroisoquinoline?
The CAS number of 1-Methylthio-3,3-pentamethylene-3,4-dihydroisoquinoline is 313661-17-5.
What is the molecular formula of 1-Methylthio-3,3-pentamethylene-3,4-dihydroisoquinoline?
The molecular formula of 1-Methylthio-3,3-pentamethylene-3,4-dihydroisoquinoline is C15H19NS.
What is the molecular weight of 1-Methylthio-3,3-pentamethylene-3,4-dihydroisoquinoline?
The molecular weight of 1-Methylthio-3,3-pentamethylene-3,4-dihydroisoquinoline is 245.12 g/mol.
Where can I buy 1-Methylthio-3,3-pentamethylene-3,4-dihydroisoquinoline?
You can request a quote for 1-Methylthio-3,3-pentamethylene-3,4-dihydroisoquinoline directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Methylthio-3,3-pentamethylene-3,4-dihydroisoquinoline?
Yes, KEHONG BIO provides custom synthesis services for 1-Methylthio-3,3-pentamethylene-3,4-dihydroisoquinoline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.