4,5,6,7-Tetrahydro-1-benzothiophene-3-carbonitrile
TL;DR: 4,5,6,7-Tetrahydro-1-benzothiophene-3-carbonitrile (CAS 95461-20-4) is a chemical compound with molecular formula C9H9NS and molecular weight 163.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
Also Known As: 4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile, 4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile, W-7111, 4,5,6,7-tetrahydrobenzothiophene-3-carbonitrile, 1-Benzothiophene-3-carbonitrile, 4,5,6,7-tetrahydro-
| Molecular Formula | C9H9NS |
|---|---|
| Molecular Weight | 163.05 g/mol |
| LogP | 2.49858 |
| Topological Polar Surface Area | 23.79 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 163.04558 |
| Heavy Atoms | 11 |
| Complexity | 305.8529 |
Chemical Identifiers
| CAS Number | 95461-20-4 |
|---|---|
| SMILES | C1CCC2=C(C1)C(=CS2)C#N |
Product Overview
4,5,6,7-Tetrahydro-1-benzothiophene-3-carbonitrile (CAS 95461-20-4), with molecular formula C9H9NS and molecular weight 163.05 g/mol. IUPAC: 4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
Chemical Property Profile of 4,5,6,7-Tetrahydro-1-benzothiophene-3-carbonitrile
Property Insights of 4,5,6,7-Tetrahydro-1-benzothiophene-3-carbonitrile
The XLogP value of 2.49858 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4,5,6,7-Tetrahydro-1-benzothiophene-3-carbonitrile. With a topological polar surface area (TPSA) of 23.79 Ų, 4,5,6,7-Tetrahydro-1-benzothiophene-3-carbonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4,5,6,7-Tetrahydro-1-benzothiophene-3-carbonitrile 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 4,5,6,7-Tetrahydro-1-benzothiophene-3-carbonitrile?
The CAS number of 4,5,6,7-Tetrahydro-1-benzothiophene-3-carbonitrile is 95461-20-4.
What is the molecular formula of 4,5,6,7-Tetrahydro-1-benzothiophene-3-carbonitrile?
The molecular formula of 4,5,6,7-Tetrahydro-1-benzothiophene-3-carbonitrile is C9H9NS.
What is the molecular weight of 4,5,6,7-Tetrahydro-1-benzothiophene-3-carbonitrile?
The molecular weight of 4,5,6,7-Tetrahydro-1-benzothiophene-3-carbonitrile is 163.05 g/mol.
Where can I buy 4,5,6,7-Tetrahydro-1-benzothiophene-3-carbonitrile?
You can request a quote for 4,5,6,7-Tetrahydro-1-benzothiophene-3-carbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4,5,6,7-Tetrahydro-1-benzothiophene-3-carbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4,5,6,7-Tetrahydro-1-benzothiophene-3-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.