Thiocyanic acid, 3-bromo-2-propen-1-yl ester
TL;DR: Thiocyanic acid, 3-bromo-2-propen-1-yl ester (CAS 102367-27-1) is a chemical compound with molecular formula C4H4BrNS and molecular weight 176.92477 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3-bromoprop-2-enyl thiocyanate
Also Known As: 3-Bromoallylthiocyanate, Thiocyanic acid, 3-bromoallyl ester, Thiocyanic acid,3-bromo-2-propen-1-yl ester, Thiocyanic acid, 3-bromo-2-propenyl ester, (E)-1-BROMO-3-THIOCYANATO-PROP-1-ENE
Technical Specifications
| Molecular Formula | C4H4BrNS |
| Molecular Weight | 176.92477 g/mol |
| XLogP | 1.9 |
| Topological Polar Surface Area (TPSA) | 49.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 176.92477 Da |
| Heavy Atoms | 7 |
| Complexity | 102.0 |
| SMILES | C(C=CBr)SC#N |
| InChIKey | FKXFKGRLGSKMOZ-UHFFFAOYSA-N |
Chemical Property Profile of Thiocyanic acid, 3-bromo-2-propen-1-yl ester
Property Insights of Thiocyanic acid, 3-bromo-2-propen-1-yl ester
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Thiocyanic acid, 3-bromo-2-propen-1-yl ester. With a topological polar surface area (TPSA) of 49.1 Ų, Thiocyanic acid, 3-bromo-2-propen-1-yl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Thiocyanic acid, 3-bromo-2-propen-1-yl ester 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
What is the CAS number of Thiocyanic acid, 3-bromo-2-propen-1-yl ester?
The CAS number of Thiocyanic acid, 3-bromo-2-propen-1-yl ester is 102367-27-1.
What is the molecular formula of Thiocyanic acid, 3-bromo-2-propen-1-yl ester?
The molecular formula of Thiocyanic acid, 3-bromo-2-propen-1-yl ester is C4H4BrNS.
What is the molecular weight of Thiocyanic acid, 3-bromo-2-propen-1-yl ester?
The molecular weight of Thiocyanic acid, 3-bromo-2-propen-1-yl ester is 176.92477 g/mol.
Where can I buy Thiocyanic acid, 3-bromo-2-propen-1-yl ester?
You can request a quote for Thiocyanic acid, 3-bromo-2-propen-1-yl ester directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Thiocyanic acid, 3-bromo-2-propen-1-yl ester?
Yes, CoreyChem provides custom synthesis services for Thiocyanic acid, 3-bromo-2-propen-1-yl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.