alpha-Benzyl-alpha-thiocyanatoacetone
TL;DR: alpha-Benzyl-alpha-thiocyanatoacetone (CAS 92287-63-3) is a chemical compound with molecular formula C11H11NOS and molecular weight 205.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3-oxo-1-phenylbutan-2-yl) thiocyanate
Also Known As: 4-phenyl-3-thiocyanato-2-butanone, 3-Thiocyanato-4-phenylbutane-2-one, alpha-benzyl-alpha-thiocyanatoacetone, 4-Phenyl-3-thiocyanato-butan-2-one, 3-(cyanosulfanyl)-4-phenylbutan-2-one
| Molecular Formula | C11H11NOS |
|---|---|
| Molecular Weight | 205.06 g/mol |
| LogP | 2.40098 |
| Topological Polar Surface Area | 40.86 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 205.05614 |
| Heavy Atoms | 14 |
| Complexity | 342.0552 |
Chemical Identifiers
| CAS Number | 92287-63-3 |
|---|---|
| SMILES | CC(=O)C(CC1=CC=CC=C1)SC#N |
Product Overview
alpha-Benzyl-alpha-thiocyanatoacetone (CAS 92287-63-3), with molecular formula C11H11NOS and molecular weight 205.06 g/mol. IUPAC: (3-oxo-1-phenylbutan-2-yl) thiocyanate.
Chemical Property Profile of alpha-Benzyl-alpha-thiocyanatoacetone
Property Insights of alpha-Benzyl-alpha-thiocyanatoacetone
The XLogP value of 2.40098 suggests moderate lipophilicity, balancing water solubility and membrane permeability for alpha-Benzyl-alpha-thiocyanatoacetone. With a topological polar surface area (TPSA) of 40.86 Ų, alpha-Benzyl-alpha-thiocyanatoacetone exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, alpha-Benzyl-alpha-thiocyanatoacetone 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 alpha-Benzyl-alpha-thiocyanatoacetone?
The CAS number of alpha-Benzyl-alpha-thiocyanatoacetone is 92287-63-3.
What is the molecular formula of alpha-Benzyl-alpha-thiocyanatoacetone?
The molecular formula of alpha-Benzyl-alpha-thiocyanatoacetone is C11H11NOS.
What is the molecular weight of alpha-Benzyl-alpha-thiocyanatoacetone?
The molecular weight of alpha-Benzyl-alpha-thiocyanatoacetone is 205.06 g/mol.
Where can I buy alpha-Benzyl-alpha-thiocyanatoacetone?
You can request a quote for alpha-Benzyl-alpha-thiocyanatoacetone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for alpha-Benzyl-alpha-thiocyanatoacetone?
Yes, KEHONG BIO provides custom synthesis services for alpha-Benzyl-alpha-thiocyanatoacetone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.