异硫氰酸苯酯
TL;DR: 异硫氰酸苯酯 (CAS 103-72-0) is a chemical compound with molecular formula C7H5NS and molecular weight 135.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
异硫氰酸苯酯
isothiocyanatobenzene
Also Known As: Isothiocyanatobenzene, PHENYL ISOTHIOCYANATE, Phenylisothiocyanate, Thiocarbanil, Phenyl mustard oil
| Molecular Formula | C7H5NS |
|---|---|
| Molecular Weight | 135.01 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 135.01427 |
| Heavy Atoms | 9 |
| Complexity | 121.0 |
| Vapor Pressure | 1.5 [mmHg] |
Chemical Identifiers
| CAS Number | 103-72-0 |
|---|---|
| SMILES | C1=CC=C(C=C1)N=C=S |
| InChIKey | QKFJKGMPGYROCL-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
异硫氰酸苯酯 (CAS 103-72-0), with molecular formula C7H5NS and molecular weight 135.01 g/mol. IUPAC: isothiocyanatobenzene.
Chemical Property Profile of 异硫氰酸苯酯
Property Insights of 异硫氰酸苯酯
The XLogP value of 3.3 indicates that 异硫氰酸苯酯 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 44.5 Ų, 异硫氰酸苯酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 异硫氰酸苯酯 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 异硫氰酸苯酯?
The CAS number of 异硫氰酸苯酯 is 103-72-0.
What is the molecular formula of 异硫氰酸苯酯?
The molecular formula of 异硫氰酸苯酯 is C7H5NS.
What is the molecular weight of 异硫氰酸苯酯?
The molecular weight of 异硫氰酸苯酯 is 135.01 g/mol.
Where can I buy 异硫氰酸苯酯?
You can request a quote for 异硫氰酸苯酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 异硫氰酸苯酯?
Yes, KEHONG BIO provides custom synthesis services for 异硫氰酸苯酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.