Benzene, 1-iodo-4-(isothiocyanatomethyl)-
TL;DR: Benzene, 1-iodo-4-(isothiocyanatomethyl)- (CAS 3694-49-3) 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.
1-iodo-4-(isothiocyanatomethyl)benzene
Also Known As: 4-Iodobenzyl isothiocyanate, 4-Iodobenzylisothiocyanate, p-iodo-benzylisothiocyanate, 1-iodo-4-(isothiocyanatomethyl)benzene, Benzene, 1-iodo-4-(isothiocyanatomethyl)-
| Molecular Formula | C8H6INS |
|---|---|
| Molecular Weight | 274.93 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 274.92657 |
| Heavy Atoms | 11 |
| Complexity | 157.0 |
Chemical Identifiers
| CAS Number | 3694-49-3 |
|---|---|
| SMILES | C1=CC(=CC=C1CN=C=S)I |
| InChIKey | QMNNXEXDGXWBME-UHFFFAOYSA-N |
Product Overview
Benzene, 1-iodo-4-(isothiocyanatomethyl)- (CAS 3694-49-3), with molecular formula C8H6INS and molecular weight 274.93 g/mol. IUPAC: 1-iodo-4-(isothiocyanatomethyl)benzene.
Chemical Property Profile of Benzene, 1-iodo-4-(isothiocyanatomethyl)-
Property Insights of Benzene, 1-iodo-4-(isothiocyanatomethyl)-
The XLogP value of 3.8 indicates that Benzene, 1-iodo-4-(isothiocyanatomethyl)- is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 44.5 Ų, Benzene, 1-iodo-4-(isothiocyanatomethyl)- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzene, 1-iodo-4-(isothiocyanatomethyl)- 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 Benzene, 1-iodo-4-(isothiocyanatomethyl)-?
The CAS number of Benzene, 1-iodo-4-(isothiocyanatomethyl)- is 3694-49-3.
What is the molecular formula of Benzene, 1-iodo-4-(isothiocyanatomethyl)-?
The molecular formula of Benzene, 1-iodo-4-(isothiocyanatomethyl)- is C8H6INS.
What is the molecular weight of Benzene, 1-iodo-4-(isothiocyanatomethyl)-?
The molecular weight of Benzene, 1-iodo-4-(isothiocyanatomethyl)- is 274.93 g/mol.
Where can I buy Benzene, 1-iodo-4-(isothiocyanatomethyl)-?
You can request a quote for Benzene, 1-iodo-4-(isothiocyanatomethyl)- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzene, 1-iodo-4-(isothiocyanatomethyl)-?
Yes, KEHONG BIO provides custom synthesis services for Benzene, 1-iodo-4-(isothiocyanatomethyl)- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.