1-ethyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
TL;DR: 1-ethyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (CAS 95546-97-7) is a chemical compound with molecular formula C12H14N2S and molecular weight 218.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-ethyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
Also Known As: 1-ethyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile, 1-ethyl-3-sulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile, 1-Ethyl-2,3,5,6,7,8-hexahydro-3-thioxo-4-isoquinolinecarbonitrile, 1-Ethyl-3-thioxo-2,3,5,6,7,8-hexahydro-isoquinoline-4-carbonitrile, 1-ethyl-3-thioxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile
| Molecular Formula | C12H14N2S |
|---|---|
| Molecular Weight | 218.09 g/mol |
| LogP | 3.05707 |
| Topological Polar Surface Area | 39.58 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 218.08777 |
| Heavy Atoms | 15 |
| Complexity | 479.6211 |
Chemical Identifiers
| CAS Number | 95546-97-7 |
|---|---|
| SMILES | CCC1=C2CCCCC2=C(C(=S)N1)C#N |
Product Overview
1-ethyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (CAS 95546-97-7), with molecular formula C12H14N2S and molecular weight 218.09 g/mol. IUPAC: 1-ethyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.
Chemical Property Profile of 1-ethyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
Property Insights of 1-ethyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
The XLogP value of 3.05707 indicates that 1-ethyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-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, 1-ethyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-ethyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-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 1-ethyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The CAS number of 1-ethyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is 95546-97-7.
What is the molecular formula of 1-ethyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The molecular formula of 1-ethyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is C12H14N2S.
What is the molecular weight of 1-ethyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The molecular weight of 1-ethyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is 218.09 g/mol.
Where can I buy 1-ethyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
You can request a quote for 1-ethyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-ethyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 1-ethyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.