1-(1-Isothiocyanatoethyl)adamantane
TL;DR: 1-(1-Isothiocyanatoethyl)adamantane (CAS 516455-87-1) is a chemical compound with molecular formula C13H19NS and molecular weight 221.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(1-isothiocyanatoethyl)adamantane
Also Known As: 1-(1-isothiocyanatoethyl)adamantane, tricyclo[3.3.1.1~3,7~]decane, 1-(1-isothiocyanatoethyl)-, 1-(1-isothiocyanatoethyl)tricyclo[3.3.1.1~3,7~]decane
| Molecular Formula | C13H19NS |
|---|---|
| Molecular Weight | 221.12 g/mol |
| LogP | 3.6941 |
| Topological Polar Surface Area | 12.36 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 221.12383 |
| Heavy Atoms | 15 |
| Complexity | 281.21344 |
Chemical Identifiers
| CAS Number | 516455-87-1 |
|---|---|
| SMILES | CC(C12CC3CC(C1)CC(C3)C2)N=C=S |
Product Overview
1-(1-Isothiocyanatoethyl)adamantane (CAS 516455-87-1), with molecular formula C13H19NS and molecular weight 221.12 g/mol. IUPAC: 1-(1-isothiocyanatoethyl)adamantane.
Chemical Property Profile of 1-(1-Isothiocyanatoethyl)adamantane
Property Insights of 1-(1-Isothiocyanatoethyl)adamantane
The XLogP value of 3.6941 indicates that 1-(1-Isothiocyanatoethyl)adamantane is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 12.36 Ų, 1-(1-Isothiocyanatoethyl)adamantane exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-(1-Isothiocyanatoethyl)adamantane 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 1-(1-Isothiocyanatoethyl)adamantane?
The CAS number of 1-(1-Isothiocyanatoethyl)adamantane is 516455-87-1.
What is the molecular formula of 1-(1-Isothiocyanatoethyl)adamantane?
The molecular formula of 1-(1-Isothiocyanatoethyl)adamantane is C13H19NS.
What is the molecular weight of 1-(1-Isothiocyanatoethyl)adamantane?
The molecular weight of 1-(1-Isothiocyanatoethyl)adamantane is 221.12 g/mol.
Where can I buy 1-(1-Isothiocyanatoethyl)adamantane?
You can request a quote for 1-(1-Isothiocyanatoethyl)adamantane directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-(1-Isothiocyanatoethyl)adamantane?
Yes, KEHONG BIO provides custom synthesis services for 1-(1-Isothiocyanatoethyl)adamantane and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.