(1-Benzothiophen-3-ylmethylidene)propanedinitrile
TL;DR: (1-Benzothiophen-3-ylmethylidene)propanedinitrile (CAS 5381-30-6) is a chemical compound with molecular formula C12H6N2S and molecular weight 210.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(1-benzothiophen-3-ylmethylidene)propanedinitrile
Also Known As: Benzquinamid, (1-benzothiophen-3-ylmethylidene)propanedinitrile, 2-(1-benzothiophen-3-ylmethylidene)propanedinitrile, 2-(1-benzothien-3-ylmethylene)malononitrile, 2-(Benzo[b]thiophen-3-ylmethylene)malononitrile
| Molecular Formula | C12H6N2S |
|---|---|
| Molecular Weight | 210.03 g/mol |
| LogP | 3.0 |
| Topological Polar Surface Area | 75.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 210.02516 |
| Heavy Atoms | 15 |
| Complexity | 350.0 |
Chemical Identifiers
| CAS Number | 5381-30-6 |
|---|---|
| SMILES | C1=CC=C2C(=C1)C(=CS2)C=C(C#N)C#N |
| InChIKey | NXJZSVMEPFBYPC-UHFFFAOYSA-N |
Product Overview
(1-Benzothiophen-3-ylmethylidene)propanedinitrile (CAS 5381-30-6), with molecular formula C12H6N2S and molecular weight 210.03 g/mol. IUPAC: 2-(1-benzothiophen-3-ylmethylidene)propanedinitrile.
Chemical Property Profile of (1-Benzothiophen-3-ylmethylidene)propanedinitrile
Property Insights of (1-Benzothiophen-3-ylmethylidene)propanedinitrile
The XLogP value of 3.0 indicates that (1-Benzothiophen-3-ylmethylidene)propanedinitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 75.8 Ų falls within the moderate polarity range, balancing permeability and solubility for (1-Benzothiophen-3-ylmethylidene)propanedinitrile. Following Lipinski's Rule of Five, (1-Benzothiophen-3-ylmethylidene)propanedinitrile has 0 hydrogen bond donor(s) and 3 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-Benzothiophen-3-ylmethylidene)propanedinitrile?
The CAS number of (1-Benzothiophen-3-ylmethylidene)propanedinitrile is 5381-30-6.
What is the molecular formula of (1-Benzothiophen-3-ylmethylidene)propanedinitrile?
The molecular formula of (1-Benzothiophen-3-ylmethylidene)propanedinitrile is C12H6N2S.
What is the molecular weight of (1-Benzothiophen-3-ylmethylidene)propanedinitrile?
The molecular weight of (1-Benzothiophen-3-ylmethylidene)propanedinitrile is 210.03 g/mol.
Where can I buy (1-Benzothiophen-3-ylmethylidene)propanedinitrile?
You can request a quote for (1-Benzothiophen-3-ylmethylidene)propanedinitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (1-Benzothiophen-3-ylmethylidene)propanedinitrile?
Yes, KEHONG BIO provides custom synthesis services for (1-Benzothiophen-3-ylmethylidene)propanedinitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.