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 176.92 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
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
| Molecular Formula | C4H4BrNS |
|---|---|
| Molecular Weight | 176.92 g/mol |
| LogP | 2.10928 |
| Topological Polar Surface Area | 23.79 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 176.92477 |
| Heavy Atoms | 7 |
| Complexity | 94.35314 |
Chemical Identifiers
| CAS Number | 102367-27-1 |
|---|---|
| SMILES | C(C=CBr)SC#N |
Product Overview
Thiocyanic acid, 3-bromo-2-propen-1-yl ester (CAS 102367-27-1), with molecular formula C4H4BrNS and molecular weight 176.92 g/mol. IUPAC: 3-bromoprop-2-enyl thiocyanate.
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 2.10928 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 23.79 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
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 176.92 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 KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Thiocyanic acid, 3-bromo-2-propen-1-yl ester?
Yes, KEHONG BIO 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.