4-Iodo-2-isothiocyanato-1-methylbenzene
TL;DR: 4-Iodo-2-isothiocyanato-1-methylbenzene (CAS 500575-22-4) is a chemical compound with molecular formula C8H6INS and molecular weight 274.93 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-iodo-2-isothiocyanato-1-methylbenzene
Also Known As: 4-iodo-2-isothiocyanato-1-methylbenzene, 5-Iodo-2-methylphenyl Isothiocyanate, NCI60_000716
| Molecular Formula | C8H6INS |
|---|---|
| Molecular Weight | 274.93 g/mol |
| LogP | 4.3 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 274.92657 |
| Heavy Atoms | 11 |
| Complexity | 177.0 |
Chemical Identifiers
| CAS Number | 500575-22-4 |
|---|---|
| SMILES | CC1=C(C=C(C=C1)I)N=C=S |
| InChIKey | WAPWMDSBINGNQB-UHFFFAOYSA-N |
Product Overview
4-Iodo-2-isothiocyanato-1-methylbenzene (CAS 500575-22-4), with molecular formula C8H6INS and molecular weight 274.93 g/mol. IUPAC: 4-iodo-2-isothiocyanato-1-methylbenzene.
Chemical Property Profile of 4-Iodo-2-isothiocyanato-1-methylbenzene
Property Insights of 4-Iodo-2-isothiocyanato-1-methylbenzene
The XLogP value of 4.3 indicates that 4-Iodo-2-isothiocyanato-1-methylbenzene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 44.5 Ų, 4-Iodo-2-isothiocyanato-1-methylbenzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Iodo-2-isothiocyanato-1-methylbenzene 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 4-Iodo-2-isothiocyanato-1-methylbenzene?
The CAS number of 4-Iodo-2-isothiocyanato-1-methylbenzene is 500575-22-4.
What is the molecular formula of 4-Iodo-2-isothiocyanato-1-methylbenzene?
The molecular formula of 4-Iodo-2-isothiocyanato-1-methylbenzene is C8H6INS.
What is the molecular weight of 4-Iodo-2-isothiocyanato-1-methylbenzene?
The molecular weight of 4-Iodo-2-isothiocyanato-1-methylbenzene is 274.93 g/mol.
Where can I buy 4-Iodo-2-isothiocyanato-1-methylbenzene?
You can request a quote for 4-Iodo-2-isothiocyanato-1-methylbenzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Iodo-2-isothiocyanato-1-methylbenzene?
Yes, KEHONG BIO provides custom synthesis services for 4-Iodo-2-isothiocyanato-1-methylbenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.