Hexamethylene diisothiocyanate
TL;DR: Hexamethylene diisothiocyanate (CAS 5586-70-9) is a chemical compound with molecular formula C8H12N2S2 and molecular weight 200.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,6-diisothiocyanatohexane
Also Known As: 1,6-Diisothiocyanatohexane, 1,6-Hexane diisothiocyanate, 1,6-Hexanediisothiocyanate, Hexamethylene diisothiocyanate, Hexane, 1,6-diisothiocyanato-
| Molecular Formula | C8H12N2S2 |
|---|---|
| Molecular Weight | 200.04 g/mol |
| LogP | 4.4 |
| Topological Polar Surface Area | 88.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 7 |
| Exact Mass | 200.04419 |
| Heavy Atoms | 12 |
| Complexity | 169.0 |
Chemical Identifiers
| CAS Number | 5586-70-9 |
|---|---|
| SMILES | C(CCCN=C=S)CCN=C=S |
| InChIKey | VZZPYUKWXDLMGI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 17 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Hexamethylene diisothiocyanate (CAS 5586-70-9), with molecular formula C8H12N2S2 and molecular weight 200.04 g/mol. IUPAC: 1,6-diisothiocyanatohexane.
Chemical Property Profile of Hexamethylene diisothiocyanate
Property Insights of Hexamethylene diisothiocyanate
The XLogP value of 4.4 indicates that Hexamethylene diisothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 88.9 Ų falls within the moderate polarity range, balancing permeability and solubility for Hexamethylene diisothiocyanate. Following Lipinski's Rule of Five, Hexamethylene diisothiocyanate has 0 hydrogen bond donor(s) and 4 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 Hexamethylene diisothiocyanate?
The CAS number of Hexamethylene diisothiocyanate is 5586-70-9.
What is the molecular formula of Hexamethylene diisothiocyanate?
The molecular formula of Hexamethylene diisothiocyanate is C8H12N2S2.
What is the molecular weight of Hexamethylene diisothiocyanate?
The molecular weight of Hexamethylene diisothiocyanate is 200.04 g/mol.
Where can I buy Hexamethylene diisothiocyanate?
You can request a quote for Hexamethylene diisothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Hexamethylene diisothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for Hexamethylene diisothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.