1-(Isothiocyanatomethyl)-2,3,4,5,6-pentamethylbenzene
TL;DR: 1-(Isothiocyanatomethyl)-2,3,4,5,6-pentamethylbenzene (CAS 53690-49-6) is a chemical compound with molecular formula C13H17NS and molecular weight 219.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(isothiocyanatomethyl)-2,3,4,5,6-pentamethylbenzene
Also Known As: 1-(isothiocyanatomethyl)-2,3,4,5,6-pentamethylbenzene, 2,3,4,5,6-pentamethylbenzyl isothiocyanate
| Molecular Formula | C13H17NS |
|---|---|
| Molecular Weight | 219.11 g/mol |
| LogP | 3.8315 |
| Topological Polar Surface Area | 12.36 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 219.10817 |
| Heavy Atoms | 15 |
| Complexity | 411.33456 |
Chemical Identifiers
| CAS Number | 53690-49-6 |
|---|---|
| SMILES | CC1=C(C(=C(C(=C1C)C)CN=C=S)C)C |
Product Overview
1-(Isothiocyanatomethyl)-2,3,4,5,6-pentamethylbenzene (CAS 53690-49-6), with molecular formula C13H17NS and molecular weight 219.11 g/mol. IUPAC: 1-(isothiocyanatomethyl)-2,3,4,5,6-pentamethylbenzene.
Chemical Property Profile of 1-(Isothiocyanatomethyl)-2,3,4,5,6-pentamethylbenzene
Property Insights of 1-(Isothiocyanatomethyl)-2,3,4,5,6-pentamethylbenzene
The XLogP value of 3.8315 indicates that 1-(Isothiocyanatomethyl)-2,3,4,5,6-pentamethylbenzene 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-(Isothiocyanatomethyl)-2,3,4,5,6-pentamethylbenzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-(Isothiocyanatomethyl)-2,3,4,5,6-pentamethylbenzene 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-(Isothiocyanatomethyl)-2,3,4,5,6-pentamethylbenzene?
The CAS number of 1-(Isothiocyanatomethyl)-2,3,4,5,6-pentamethylbenzene is 53690-49-6.
What is the molecular formula of 1-(Isothiocyanatomethyl)-2,3,4,5,6-pentamethylbenzene?
The molecular formula of 1-(Isothiocyanatomethyl)-2,3,4,5,6-pentamethylbenzene is C13H17NS.
What is the molecular weight of 1-(Isothiocyanatomethyl)-2,3,4,5,6-pentamethylbenzene?
The molecular weight of 1-(Isothiocyanatomethyl)-2,3,4,5,6-pentamethylbenzene is 219.11 g/mol.
Where can I buy 1-(Isothiocyanatomethyl)-2,3,4,5,6-pentamethylbenzene?
You can request a quote for 1-(Isothiocyanatomethyl)-2,3,4,5,6-pentamethylbenzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-(Isothiocyanatomethyl)-2,3,4,5,6-pentamethylbenzene?
Yes, KEHONG BIO provides custom synthesis services for 1-(Isothiocyanatomethyl)-2,3,4,5,6-pentamethylbenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.