1-Chloro-2-isothiocyanato-3,5-dimethylbenzene
TL;DR: 1-Chloro-2-isothiocyanato-3,5-dimethylbenzene (CAS 871909-88-5) is a chemical compound with molecular formula C9H8ClNS and molecular weight 197.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-chloro-2-isothiocyanato-3,5-dimethylbenzene
Also Known As: 1-chloro-2-isothiocyanato-3,5-dimethylbenzene, 1-chloro-2-isothiocyanato-3,5-dimethyl-benzene
| Molecular Formula | C9H8ClNS |
|---|---|
| Molecular Weight | 197.01 g/mol |
| LogP | 3.69114 |
| Topological Polar Surface Area | 12.36 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 197.00659 |
| Heavy Atoms | 12 |
| Complexity | 330.54132 |
Chemical Identifiers
| CAS Number | 871909-88-5 |
|---|---|
| SMILES | CC1=CC(=C(C(=C1)Cl)N=C=S)C |
Product Overview
1-Chloro-2-isothiocyanato-3,5-dimethylbenzene (CAS 871909-88-5), with molecular formula C9H8ClNS and molecular weight 197.01 g/mol. IUPAC: 1-chloro-2-isothiocyanato-3,5-dimethylbenzene.
Chemical Property Profile of 1-Chloro-2-isothiocyanato-3,5-dimethylbenzene
Property Insights of 1-Chloro-2-isothiocyanato-3,5-dimethylbenzene
The XLogP value of 3.69114 indicates that 1-Chloro-2-isothiocyanato-3,5-dimethylbenzene 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-Chloro-2-isothiocyanato-3,5-dimethylbenzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Chloro-2-isothiocyanato-3,5-dimethylbenzene 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-Chloro-2-isothiocyanato-3,5-dimethylbenzene?
The CAS number of 1-Chloro-2-isothiocyanato-3,5-dimethylbenzene is 871909-88-5.
What is the molecular formula of 1-Chloro-2-isothiocyanato-3,5-dimethylbenzene?
The molecular formula of 1-Chloro-2-isothiocyanato-3,5-dimethylbenzene is C9H8ClNS.
What is the molecular weight of 1-Chloro-2-isothiocyanato-3,5-dimethylbenzene?
The molecular weight of 1-Chloro-2-isothiocyanato-3,5-dimethylbenzene is 197.01 g/mol.
Where can I buy 1-Chloro-2-isothiocyanato-3,5-dimethylbenzene?
You can request a quote for 1-Chloro-2-isothiocyanato-3,5-dimethylbenzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Chloro-2-isothiocyanato-3,5-dimethylbenzene?
Yes, KEHONG BIO provides custom synthesis services for 1-Chloro-2-isothiocyanato-3,5-dimethylbenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.