o-((6-Isocyanatohexyl)thio)phenyl isocyanate
TL;DR: o-((6-Isocyanatohexyl)thio)phenyl isocyanate (CAS 76806-14-9) is a chemical compound with molecular formula C14H16N2O2S and molecular weight 276.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-isocyanato-2-(6-isocyanatohexylsulfanyl)benzene
Also Known As: EINECS 278-553-4, o-((6-Isocyanatohexyl)thio)phenyl isocyanate, o-[(6-Isocyanatohexyl)thio]phenyl isocyanate, 1-isocyanato-2-(6-isocyanatohexylsulfanyl)benzene, (6-Isocyanatohexyl)(2-isocyanatophenyl)sulfane
| Molecular Formula | C14H16N2O2S |
|---|---|
| Molecular Weight | 276.09 g/mol |
| LogP | 3.6422 |
| Topological Polar Surface Area | 58.86 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 9 |
| Exact Mass | 276.09326 |
| Heavy Atoms | 19 |
| Complexity | 478.08923 |
Chemical Identifiers
| CAS Number | 76806-14-9 |
|---|---|
| SMILES | C1=CC=C(C(=C1)N=C=O)SCCCCCCN=C=O |
Product Overview
o-((6-Isocyanatohexyl)thio)phenyl isocyanate (CAS 76806-14-9), with molecular formula C14H16N2O2S and molecular weight 276.09 g/mol. IUPAC: 1-isocyanato-2-(6-isocyanatohexylsulfanyl)benzene.
Chemical Property Profile of o-((6-Isocyanatohexyl)thio)phenyl isocyanate
Property Insights of o-((6-Isocyanatohexyl)thio)phenyl isocyanate
The XLogP value of 3.6422 indicates that o-((6-Isocyanatohexyl)thio)phenyl isocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 58.86 Ų, o-((6-Isocyanatohexyl)thio)phenyl isocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, o-((6-Isocyanatohexyl)thio)phenyl isocyanate has 0 hydrogen bond donor(s) and 5 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 o-((6-Isocyanatohexyl)thio)phenyl isocyanate?
The CAS number of o-((6-Isocyanatohexyl)thio)phenyl isocyanate is 76806-14-9.
What is the molecular formula of o-((6-Isocyanatohexyl)thio)phenyl isocyanate?
The molecular formula of o-((6-Isocyanatohexyl)thio)phenyl isocyanate is C14H16N2O2S.
What is the molecular weight of o-((6-Isocyanatohexyl)thio)phenyl isocyanate?
The molecular weight of o-((6-Isocyanatohexyl)thio)phenyl isocyanate is 276.09 g/mol.
Where can I buy o-((6-Isocyanatohexyl)thio)phenyl isocyanate?
You can request a quote for o-((6-Isocyanatohexyl)thio)phenyl isocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for o-((6-Isocyanatohexyl)thio)phenyl isocyanate?
Yes, KEHONG BIO provides custom synthesis services for o-((6-Isocyanatohexyl)thio)phenyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.