3-Phenyl-2-thiocyanato-propionitrile
TL;DR: 3-Phenyl-2-thiocyanato-propionitrile (CAS 65791-90-4) is a chemical compound with molecular formula C10H8N2S and molecular weight 188.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1-cyano-2-phenylethyl) thiocyanate
Also Known As: 1-cyano-2-phenylethyl thiocyanate, 2-cyanothio-3-phenylpropanenitrile, 3-phenyl-2-thiocyanatopropanenitrile, (1-cyano-2-phenylethyl) thiocyanate, 2-(cyanosulfanyl)-3-phenylpropanenitrile
| Molecular Formula | C10H8N2S |
|---|---|
| Molecular Weight | 188.04 g/mol |
| LogP | 2.33556 |
| Topological Polar Surface Area | 47.58 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 188.04082 |
| Heavy Atoms | 13 |
| Complexity | 334.18265 |
Chemical Identifiers
| CAS Number | 65791-90-4 |
|---|---|
| SMILES | C1=CC=C(C=C1)CC(C#N)SC#N |
Product Overview
3-Phenyl-2-thiocyanato-propionitrile (CAS 65791-90-4), with molecular formula C10H8N2S and molecular weight 188.04 g/mol. IUPAC: (1-cyano-2-phenylethyl) thiocyanate.
Chemical Property Profile of 3-Phenyl-2-thiocyanato-propionitrile
Property Insights of 3-Phenyl-2-thiocyanato-propionitrile
The XLogP value of 2.33556 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Phenyl-2-thiocyanato-propionitrile. With a topological polar surface area (TPSA) of 47.58 Ų, 3-Phenyl-2-thiocyanato-propionitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Phenyl-2-thiocyanato-propionitrile 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 3-Phenyl-2-thiocyanato-propionitrile?
The CAS number of 3-Phenyl-2-thiocyanato-propionitrile is 65791-90-4.
What is the molecular formula of 3-Phenyl-2-thiocyanato-propionitrile?
The molecular formula of 3-Phenyl-2-thiocyanato-propionitrile is C10H8N2S.
What is the molecular weight of 3-Phenyl-2-thiocyanato-propionitrile?
The molecular weight of 3-Phenyl-2-thiocyanato-propionitrile is 188.04 g/mol.
Where can I buy 3-Phenyl-2-thiocyanato-propionitrile?
You can request a quote for 3-Phenyl-2-thiocyanato-propionitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Phenyl-2-thiocyanato-propionitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-Phenyl-2-thiocyanato-propionitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.