Isothiocyanic acid, 6-fluorohexyl ester
TL;DR: Isothiocyanic acid, 6-fluorohexyl ester (CAS 334-52-1) is a chemical compound with molecular formula C7H12FNS and molecular weight 161.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-fluoro-6-isothiocyanatohexane
Also Known As: 6-Fluorohexyl isothiocyanate, 1-fluoro-6-isothiocyanatohexane, 6-Fluor-hexylisothiocyanat, ISOTHIOCYANIC ACID, 6-FLUOROHEXYL ESTER, 4-04-00-00719 (Beilstein Handbook Reference)
| Molecular Formula | C7H12FNS |
|---|---|
| Molecular Weight | 161.07 g/mol |
| LogP | 3.4 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 161.06744 |
| Heavy Atoms | 10 |
| Complexity | 110.0 |
Chemical Identifiers
| CAS Number | 334-52-1 |
|---|---|
| SMILES | C(CCCF)CCN=C=S |
| InChIKey | IAEURLMFXYVGGE-UHFFFAOYSA-N |
Product Overview
Isothiocyanic acid, 6-fluorohexyl ester (CAS 334-52-1), with molecular formula C7H12FNS and molecular weight 161.07 g/mol. IUPAC: 1-fluoro-6-isothiocyanatohexane.
Chemical Property Profile of Isothiocyanic acid, 6-fluorohexyl ester
Property Insights of Isothiocyanic acid, 6-fluorohexyl ester
The XLogP value of 3.4 indicates that Isothiocyanic acid, 6-fluorohexyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 44.5 Ų, Isothiocyanic acid, 6-fluorohexyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isothiocyanic acid, 6-fluorohexyl ester 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 Isothiocyanic acid, 6-fluorohexyl ester?
The CAS number of Isothiocyanic acid, 6-fluorohexyl ester is 334-52-1.
What is the molecular formula of Isothiocyanic acid, 6-fluorohexyl ester?
The molecular formula of Isothiocyanic acid, 6-fluorohexyl ester is C7H12FNS.
What is the molecular weight of Isothiocyanic acid, 6-fluorohexyl ester?
The molecular weight of Isothiocyanic acid, 6-fluorohexyl ester is 161.07 g/mol.
Where can I buy Isothiocyanic acid, 6-fluorohexyl ester?
You can request a quote for Isothiocyanic acid, 6-fluorohexyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isothiocyanic acid, 6-fluorohexyl ester?
Yes, KEHONG BIO provides custom synthesis services for Isothiocyanic acid, 6-fluorohexyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.