2-(4H-1,4-benzothiazin-3-ylidene)propanedinitrile
TL;DR: 2-(4H-1,4-benzothiazin-3-ylidene)propanedinitrile (CAS 85116-47-8) is a chemical compound with molecular formula C11H7N3S and molecular weight 213.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(4H-1,4-benzothiazin-3-ylidene)propanedinitrile
Also Known As: 2-(4H-1,4-benzothiazin-3-ylidene)propanedinitrile, Propanedinitrile, 2-(2H-1,4-benzothiazin-3(4H)-ylidene)-, 2-(3,4-dihydro-2H-1,4-benzothiazin-3-ylidene)propanedinitrile
| Molecular Formula | C11H7N3S |
|---|---|
| Molecular Weight | 213.04 g/mol |
| LogP | 2.50546 |
| Topological Polar Surface Area | 59.61 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 0 |
| Exact Mass | 213.03607 |
| Heavy Atoms | 15 |
| Complexity | 489.2997 |
Chemical Identifiers
| CAS Number | 85116-47-8 |
|---|---|
| SMILES | C1C(=C(C#N)C#N)NC2=CC=CC=C2S1 |
Product Overview
2-(4H-1,4-benzothiazin-3-ylidene)propanedinitrile (CAS 85116-47-8), with molecular formula C11H7N3S and molecular weight 213.04 g/mol. IUPAC: 2-(4H-1,4-benzothiazin-3-ylidene)propanedinitrile.
Chemical Property Profile of 2-(4H-1,4-benzothiazin-3-ylidene)propanedinitrile
Property Insights of 2-(4H-1,4-benzothiazin-3-ylidene)propanedinitrile
The XLogP value of 2.50546 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-(4H-1,4-benzothiazin-3-ylidene)propanedinitrile. With a topological polar surface area (TPSA) of 59.61 Ų, 2-(4H-1,4-benzothiazin-3-ylidene)propanedinitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-(4H-1,4-benzothiazin-3-ylidene)propanedinitrile has 1 hydrogen bond donor(s) and 4 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 2-(4H-1,4-benzothiazin-3-ylidene)propanedinitrile?
The CAS number of 2-(4H-1,4-benzothiazin-3-ylidene)propanedinitrile is 85116-47-8.
What is the molecular formula of 2-(4H-1,4-benzothiazin-3-ylidene)propanedinitrile?
The molecular formula of 2-(4H-1,4-benzothiazin-3-ylidene)propanedinitrile is C11H7N3S.
What is the molecular weight of 2-(4H-1,4-benzothiazin-3-ylidene)propanedinitrile?
The molecular weight of 2-(4H-1,4-benzothiazin-3-ylidene)propanedinitrile is 213.04 g/mol.
Where can I buy 2-(4H-1,4-benzothiazin-3-ylidene)propanedinitrile?
You can request a quote for 2-(4H-1,4-benzothiazin-3-ylidene)propanedinitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(4H-1,4-benzothiazin-3-ylidene)propanedinitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-(4H-1,4-benzothiazin-3-ylidene)propanedinitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.