3-Thioxo-1-(trifluoromethyl)-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile
TL;DR: 3-Thioxo-1-(trifluoromethyl)-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile (CAS 378204-72-9) is a chemical compound with molecular formula C11H9F3N2S and molecular weight 258.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-sulfanylidene-1-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
Also Known As: 3-Thioxo-1-trifluoromethyl-2,3,5,6,7,8-hexahydro-isoquinoline-4-carbonitrile, 3-thioxo-1-(trifluoromethyl)-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile, 3-sulfanylidene-1-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile, 3-MERCAPTO-1-(TRIFLUOROMETHYL)-5,6,7,8-TETRAHYDROISOQUINOLINE-4-CARBONITRILE, 3-sulfanylidene-1-(trifluoromethyl)-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile
| Molecular Formula | C11H9F3N2S |
|---|---|
| Molecular Weight | 258.04 g/mol |
| LogP | 3.51347 |
| Topological Polar Surface Area | 39.58 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 258.04385 |
| Heavy Atoms | 17 |
| Complexity | 551.5508 |
Chemical Identifiers
| CAS Number | 378204-72-9 |
|---|---|
| SMILES | C1CCC2=C(NC(=S)C(=C2C1)C#N)C(F)(F)F |
Product Overview
3-Thioxo-1-(trifluoromethyl)-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile (CAS 378204-72-9), with molecular formula C11H9F3N2S and molecular weight 258.04 g/mol. IUPAC: 3-sulfanylidene-1-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.
Chemical Property Profile of 3-Thioxo-1-(trifluoromethyl)-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile
Property Insights of 3-Thioxo-1-(trifluoromethyl)-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile
The XLogP value of 3.51347 indicates that 3-Thioxo-1-(trifluoromethyl)-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 39.58 Ų, 3-Thioxo-1-(trifluoromethyl)-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Thioxo-1-(trifluoromethyl)-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile has 1 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 3-Thioxo-1-(trifluoromethyl)-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile?
The CAS number of 3-Thioxo-1-(trifluoromethyl)-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile is 378204-72-9.
What is the molecular formula of 3-Thioxo-1-(trifluoromethyl)-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile?
The molecular formula of 3-Thioxo-1-(trifluoromethyl)-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile is C11H9F3N2S.
What is the molecular weight of 3-Thioxo-1-(trifluoromethyl)-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile?
The molecular weight of 3-Thioxo-1-(trifluoromethyl)-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile is 258.04 g/mol.
Where can I buy 3-Thioxo-1-(trifluoromethyl)-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile?
You can request a quote for 3-Thioxo-1-(trifluoromethyl)-2,3,5,6,7,8-hexahydroisoquinoline-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-Thioxo-1-(trifluoromethyl)-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-Thioxo-1-(trifluoromethyl)-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.