4-(Phenylthio)phthalonitrile
TL;DR: 4-(Phenylthio)phthalonitrile (CAS 77474-63-6) is a chemical compound with molecular formula C14H8N2S and molecular weight 236.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-phenylsulfanylbenzene-1,2-dicarbonitrile
Also Known As: 4-(Phenylthio)phthalonitrile, 4-phenylsulfanylphthalonitrile, 4- PHTHALONITRILE97, 4-phenylsulfanylbenzene-1,2-dicarbonitrile, 4-(phenylsulfanyl)benzene-1,2-dicarbonitrile
| Molecular Formula | C14H8N2S |
|---|---|
| Molecular Weight | 236.04 g/mol |
| LogP | 3.4 |
| Topological Polar Surface Area | 72.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 236.04082 |
| Heavy Atoms | 17 |
| Complexity | 342.0 |
Chemical Identifiers
| CAS Number | 77474-63-6 |
|---|---|
| SMILES | C1=CC=C(C=C1)SC2=CC(=C(C=C2)C#N)C#N |
| InChIKey | DONGQQAAIOHUPL-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 8 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-(Phenylthio)phthalonitrile (CAS 77474-63-6), with molecular formula C14H8N2S and molecular weight 236.04 g/mol. IUPAC: 4-phenylsulfanylbenzene-1,2-dicarbonitrile.
Chemical Property Profile of 4-(Phenylthio)phthalonitrile
Property Insights of 4-(Phenylthio)phthalonitrile
The XLogP value of 3.4 indicates that 4-(Phenylthio)phthalonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 72.9 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(Phenylthio)phthalonitrile. Following Lipinski's Rule of Five, 4-(Phenylthio)phthalonitrile 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-(Phenylthio)phthalonitrile?
The CAS number of 4-(Phenylthio)phthalonitrile is 77474-63-6.
What is the molecular formula of 4-(Phenylthio)phthalonitrile?
The molecular formula of 4-(Phenylthio)phthalonitrile is C14H8N2S.
What is the molecular weight of 4-(Phenylthio)phthalonitrile?
The molecular weight of 4-(Phenylthio)phthalonitrile is 236.04 g/mol.
Where can I buy 4-(Phenylthio)phthalonitrile?
You can request a quote for 4-(Phenylthio)phthalonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(Phenylthio)phthalonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-(Phenylthio)phthalonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.