Undecyl isothiocyanate
TL;DR: Undecyl isothiocyanate (CAS 19010-96-9) is a chemical compound with molecular formula C12H23NS and molecular weight 213.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-isothiocyanatoundecane
Also Known As: Undecyl isothiocyanate, 1-Isothiocyanatoundecane, 1-Isothiocyanatoundecane #, Undecane,1-isothiocyanato-, Benzenepropanenitrile, 3,5-dimethyl-
| Molecular Formula | C12H23NS |
|---|---|
| Molecular Weight | 213.16 g/mol |
| LogP | 6.6 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 10 |
| Exact Mass | 213.15512 |
| Heavy Atoms | 14 |
| Complexity | 150.0 |
Chemical Identifiers
| CAS Number | 19010-96-9 |
|---|---|
| SMILES | CCCCCCCCCCCN=C=S |
| InChIKey | CFGGVVRPLBWNDW-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 8 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Undecyl isothiocyanate (CAS 19010-96-9), with molecular formula C12H23NS and molecular weight 213.16 g/mol. IUPAC: 1-isothiocyanatoundecane.
Chemical Property Profile of Undecyl isothiocyanate
Property Insights of Undecyl isothiocyanate
The XLogP value of 6.6 indicates that Undecyl isothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 44.5 Ų, Undecyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Undecyl isothiocyanate has 0 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Undecyl isothiocyanate?
The CAS number of Undecyl isothiocyanate is 19010-96-9.
What is the molecular formula of Undecyl isothiocyanate?
The molecular formula of Undecyl isothiocyanate is C12H23NS.
What is the molecular weight of Undecyl isothiocyanate?
The molecular weight of Undecyl isothiocyanate is 213.16 g/mol.
Where can I buy Undecyl isothiocyanate?
You can request a quote for Undecyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Undecyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for Undecyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.