(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enethioamide
TL;DR: (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enethioamide (CAS 152436-62-9) is a chemical compound with molecular formula C11H8N2O2S and molecular weight 232.03065 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enethioamide
Also Known As: (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enethioamide, (E)-3-Benzo[1,3]dioxol-5-yl-2-cyano-thioacrylamide, (E)-3-(benzo[d][1,3]dioxol-5-yl)-2-cyanoprop-2-enethioamide, (2E)-3-(2H-1,3-BENZODIOXOL-5-YL)-2-CYANOPROP-2-ENETHIOAMIDE
Technical Specifications
| Molecular Formula | C11H8N2O2S |
| Molecular Weight | 232.03065 g/mol |
| XLogP | 1.9 |
| Topological Polar Surface Area (TPSA) | 100.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 232.03065 Da |
| Heavy Atoms | 16 |
| Complexity | 371.0 |
| SMILES | C1OC2=C(O1)C=C(C=C2)/C=C(\C#N)/C(=S)N |
| InChIKey | RHTVPWVESMJUOP-FPYGCLRLSA-N |
Chemical Property Profile of (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enethioamide
Property Insights of (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enethioamide
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enethioamide. The TPSA of 100.0 Ų falls within the moderate polarity range, balancing permeability and solubility for (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enethioamide. Following Lipinski's Rule of Five, (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enethioamide 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
What is the CAS number of (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enethioamide?
The CAS number of (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enethioamide is 152436-62-9.
What is the molecular formula of (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enethioamide?
The molecular formula of (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enethioamide is C11H8N2O2S.
What is the molecular weight of (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enethioamide?
The molecular weight of (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enethioamide is 232.03065 g/mol.
Where can I buy (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enethioamide?
You can request a quote for (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enethioamide directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enethioamide?
Yes, CoreyChem provides custom synthesis services for (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enethioamide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.