(5-Methyl-1-benzothiophen-3-YL)acetonitrile
TL;DR: (5-Methyl-1-benzothiophen-3-YL)acetonitrile (CAS 23799-59-9) is a chemical compound with molecular formula C11H9NS and molecular weight 187.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(5-methyl-1-benzothiophen-3-yl)acetonitrile
Also Known As: Maybridge3_004285, (5-METHYL-1-BENZOTHIOPHEN-3-YL)ACETONITRILE, 2-(5-methyl-1-benzothiophen-3-yl)acetonitrile, (5-methyl-1-benzothien-3-yl)acetonitrile, 3-Cyanmethyl-5-methyl-benzothiophen
| Molecular Formula | C11H9NS |
|---|---|
| Molecular Weight | 187.05 g/mol |
| LogP | 3.0 |
| Topological Polar Surface Area | 52.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 187.04558 |
| Heavy Atoms | 13 |
| Complexity | 229.0 |
Chemical Identifiers
| CAS Number | 23799-59-9 |
|---|---|
| SMILES | CC1=CC2=C(C=C1)SC=C2CC#N |
| InChIKey | RRLULFXAPBEUDL-UHFFFAOYSA-N |
Product Overview
(5-Methyl-1-benzothiophen-3-YL)acetonitrile (CAS 23799-59-9), with molecular formula C11H9NS and molecular weight 187.05 g/mol. IUPAC: 2-(5-methyl-1-benzothiophen-3-yl)acetonitrile.
Chemical Property Profile of (5-Methyl-1-benzothiophen-3-YL)acetonitrile
Property Insights of (5-Methyl-1-benzothiophen-3-YL)acetonitrile
The XLogP value of 3.0 indicates that (5-Methyl-1-benzothiophen-3-YL)acetonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 52.0 Ų, (5-Methyl-1-benzothiophen-3-YL)acetonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, (5-Methyl-1-benzothiophen-3-YL)acetonitrile 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 (5-Methyl-1-benzothiophen-3-YL)acetonitrile?
The CAS number of (5-Methyl-1-benzothiophen-3-YL)acetonitrile is 23799-59-9.
What is the molecular formula of (5-Methyl-1-benzothiophen-3-YL)acetonitrile?
The molecular formula of (5-Methyl-1-benzothiophen-3-YL)acetonitrile is C11H9NS.
What is the molecular weight of (5-Methyl-1-benzothiophen-3-YL)acetonitrile?
The molecular weight of (5-Methyl-1-benzothiophen-3-YL)acetonitrile is 187.05 g/mol.
Where can I buy (5-Methyl-1-benzothiophen-3-YL)acetonitrile?
You can request a quote for (5-Methyl-1-benzothiophen-3-YL)acetonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (5-Methyl-1-benzothiophen-3-YL)acetonitrile?
Yes, KEHONG BIO provides custom synthesis services for (5-Methyl-1-benzothiophen-3-YL)acetonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.