异硫氰酸间二甲苯酯
TL;DR: 异硫氰酸间二甲苯酯 (CAS 28170-90-3) is a chemical compound with molecular formula C10H8N2S2 and molecular weight 220.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
异硫氰酸间二甲苯酯
1,3-bis(isothiocyanatomethyl)benzene
Also Known As: 1,3-bis(isothiocyanatomethyl)benzene, m-Xylylenediisothiocyanate, ISOTHIOCYANIC ACID m-XYLYLENE ESTER, Isothiocanic acid, m-xylylene diester, Isothiocyanic acid, m-phenylenedimethylene ester
| Molecular Formula | C10H8N2S2 |
|---|---|
| Molecular Weight | 220.01 g/mol |
| LogP | 4.5 |
| Topological Polar Surface Area | 88.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 220.0129 |
| Heavy Atoms | 14 |
| Complexity | 239.0 |
Chemical Identifiers
| CAS Number | 28170-90-3 |
|---|---|
| SMILES | C1=CC(=CC(=C1)CN=C=S)CN=C=S |
| InChIKey | MSYVWTFRPITMBO-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
异硫氰酸间二甲苯酯 (CAS 28170-90-3), with molecular formula C10H8N2S2 and molecular weight 220.01 g/mol. IUPAC: 1,3-bis(isothiocyanatomethyl)benzene.
Chemical Property Profile of 异硫氰酸间二甲苯酯
Property Insights of 异硫氰酸间二甲苯酯
The XLogP value of 4.5 indicates that 异硫氰酸间二甲苯酯 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 88.9 Ų falls within the moderate polarity range, balancing permeability and solubility for 异硫氰酸间二甲苯酯. Following Lipinski's Rule of Five, 异硫氰酸间二甲苯酯 has 0 hydrogen bond donor(s) and 4 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 异硫氰酸间二甲苯酯?
The CAS number of 异硫氰酸间二甲苯酯 is 28170-90-3.
What is the molecular formula of 异硫氰酸间二甲苯酯?
The molecular formula of 异硫氰酸间二甲苯酯 is C10H8N2S2.
What is the molecular weight of 异硫氰酸间二甲苯酯?
The molecular weight of 异硫氰酸间二甲苯酯 is 220.01 g/mol.
Where can I buy 异硫氰酸间二甲苯酯?
You can request a quote for 异硫氰酸间二甲苯酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 异硫氰酸间二甲苯酯?
Yes, KEHONG BIO provides custom synthesis services for 异硫氰酸间二甲苯酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.