(4-Fluorophenylthio)acetonitrile
TL;DR: (4-Fluorophenylthio)acetonitrile (CAS 29870-25-5) is a chemical compound with molecular formula C8H6FNS and molecular weight 167.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(4-fluorophenyl)sulfanylacetonitrile
Also Known As: (4-Fluorophenylthio)acetonitrile, 2-((4-Fluorophenyl)thio)acetonitrile, 2-(4-fluorophenyl)sulfanylacetonitrile, 2-[(4-fluorophenyl)thio]acetonitrile, Maybridge1_004450
| Molecular Formula | C8H6FNS |
|---|---|
| Molecular Weight | 167.02 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 49.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 167.0205 |
| Heavy Atoms | 11 |
| Complexity | 155.0 |
Chemical Identifiers
| CAS Number | 29870-25-5 |
|---|---|
| SMILES | C1=CC(=CC=C1F)SCC#N |
| InChIKey | BJFLSPRQCMQITC-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
(4-Fluorophenylthio)acetonitrile (CAS 29870-25-5), with molecular formula C8H6FNS and molecular weight 167.02 g/mol. IUPAC: 2-(4-fluorophenyl)sulfanylacetonitrile.
Chemical Property Profile of (4-Fluorophenylthio)acetonitrile
Property Insights of (4-Fluorophenylthio)acetonitrile
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (4-Fluorophenylthio)acetonitrile. With a topological polar surface area (TPSA) of 49.1 Ų, (4-Fluorophenylthio)acetonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, (4-Fluorophenylthio)acetonitrile 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 (4-Fluorophenylthio)acetonitrile?
The CAS number of (4-Fluorophenylthio)acetonitrile is 29870-25-5.
What is the molecular formula of (4-Fluorophenylthio)acetonitrile?
The molecular formula of (4-Fluorophenylthio)acetonitrile is C8H6FNS.
What is the molecular weight of (4-Fluorophenylthio)acetonitrile?
The molecular weight of (4-Fluorophenylthio)acetonitrile is 167.02 g/mol.
Where can I buy (4-Fluorophenylthio)acetonitrile?
You can request a quote for (4-Fluorophenylthio)acetonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (4-Fluorophenylthio)acetonitrile?
Yes, KEHONG BIO provides custom synthesis services for (4-Fluorophenylthio)acetonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.