Adamantyl isothiocyanate
TL;DR: Adamantyl isothiocyanate (CAS 4411-26-1) is a chemical compound with molecular formula C11H15NS and molecular weight 193.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-isothiocyanatoadamantane
Also Known As: 1-Adamantyl isothiocyanate, 1-isothiocyanatoadamantane, adamantyl isothiocyanate, 1-Adamantylisothiocyanate, adamantanisothiocyanate
| Molecular Formula | C11H15NS |
|---|---|
| Molecular Weight | 193.09 g/mol |
| LogP | 4.2 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 193.09251 |
| Heavy Atoms | 13 |
| Complexity | 237.0 |
Chemical Identifiers
| CAS Number | 4411-26-1 |
|---|---|
| SMILES | C1C2CC3CC1CC(C2)(C3)N=C=S |
| InChIKey | YPKFLUARLJRPQM-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 11 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Adamantyl isothiocyanate (CAS 4411-26-1), with molecular formula C11H15NS and molecular weight 193.09 g/mol. IUPAC: 1-isothiocyanatoadamantane.
Chemical Property Profile of Adamantyl isothiocyanate
Property Insights of Adamantyl isothiocyanate
The XLogP value of 4.2 indicates that Adamantyl 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, Adamantyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Adamantyl isothiocyanate has 0 hydrogen bond donor(s) and 2 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 Adamantyl isothiocyanate?
The CAS number of Adamantyl isothiocyanate is 4411-26-1.
What is the molecular formula of Adamantyl isothiocyanate?
The molecular formula of Adamantyl isothiocyanate is C11H15NS.
What is the molecular weight of Adamantyl isothiocyanate?
The molecular weight of Adamantyl isothiocyanate is 193.09 g/mol.
Where can I buy Adamantyl isothiocyanate?
You can request a quote for Adamantyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Adamantyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for Adamantyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.