![3,5-Bis[(3-fluorophenyl)methylthio]isothiazole-4-carbonitrile structure](/static/products/311/311333-72-9.png)
3,5-Bis[(3-fluorophenyl)methylthio]isothiazole-4-carbonitrile
TL;DR: 3,5-Bis[(3-fluorophenyl)methylthio]isothiazole-4-carbonitrile (CAS 311333-72-9) is a chemical compound with molecular formula C18H12F2N2S3 and molecular weight 390.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3,5-bis[(3-fluorophenyl)methylsulfanyl]-1,2-thiazole-4-carbonitrile
Also Known As: 3,5-bis((3-fluorobenzyl)thio)isothiazole-4-carbonitrile, 3,5-bis[(3-fluorobenzyl)thio]isothiazole-4-carbonitrile, A1174/0054518, 3,5-bis[(3-fluorobenzyl)sulfanyl]-1,2-thiazole-4-carbonitrile, 3,5-bis[(3-fluorophenyl)methylthio]isothiazole-4-carbonitrile
| Molecular Formula | C18H12F2N2S3 |
|---|---|
| Molecular Weight | 390.01 g/mol |
| LogP | 5.87758 |
| Topological Polar Surface Area | 36.68 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 390.01306 |
| Heavy Atoms | 25 |
| Complexity | 851.6798 |
Chemical Identifiers
| CAS Number | 311333-72-9 |
|---|---|
| SMILES | C1=CC(=CC(=C1)F)CSC2=C(C(=NS2)SCC3=CC(=CC=C3)F)C#N |
Product Overview
3,5-Bis[(3-fluorophenyl)methylthio]isothiazole-4-carbonitrile (CAS 311333-72-9), with molecular formula C18H12F2N2S3 and molecular weight 390.01 g/mol. IUPAC: 3,5-bis[(3-fluorophenyl)methylsulfanyl]-1,2-thiazole-4-carbonitrile.
Chemical Property Profile of 3,5-Bis[(3-fluorophenyl)methylthio]isothiazole-4-carbonitrile
Property Insights of 3,5-Bis[(3-fluorophenyl)methylthio]isothiazole-4-carbonitrile
The XLogP value of 5.87758 indicates that 3,5-Bis[(3-fluorophenyl)methylthio]isothiazole-4-carbonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 36.68 Ų, 3,5-Bis[(3-fluorophenyl)methylthio]isothiazole-4-carbonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3,5-Bis[(3-fluorophenyl)methylthio]isothiazole-4-carbonitrile has 0 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3,5-Bis[(3-fluorophenyl)methylthio]isothiazole-4-carbonitrile?
The CAS number of 3,5-Bis[(3-fluorophenyl)methylthio]isothiazole-4-carbonitrile is 311333-72-9.
What is the molecular formula of 3,5-Bis[(3-fluorophenyl)methylthio]isothiazole-4-carbonitrile?
The molecular formula of 3,5-Bis[(3-fluorophenyl)methylthio]isothiazole-4-carbonitrile is C18H12F2N2S3.
What is the molecular weight of 3,5-Bis[(3-fluorophenyl)methylthio]isothiazole-4-carbonitrile?
The molecular weight of 3,5-Bis[(3-fluorophenyl)methylthio]isothiazole-4-carbonitrile is 390.01 g/mol.
Where can I buy 3,5-Bis[(3-fluorophenyl)methylthio]isothiazole-4-carbonitrile?
You can request a quote for 3,5-Bis[(3-fluorophenyl)methylthio]isothiazole-4-carbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,5-Bis[(3-fluorophenyl)methylthio]isothiazole-4-carbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3,5-Bis[(3-fluorophenyl)methylthio]isothiazole-4-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.