beta-D-glucopyranosyl isothiocyanate
TL;DR: beta-D-glucopyranosyl isothiocyanate (CAS 5453-96-3) is a chemical compound with molecular formula C7H11NO5S and molecular weight 221.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-isothiocyanatooxane-3,4,5-triol
Also Known As: beta-D-Glucopyranosyl isothiocyanate, beta-D-Glucopyranosylisothiocyanate, A-d-glucopyranosylisothiocyanate, N-(Sulfanylidenemethylidene)hexopyranosylamine, 1-Isothiocyanato-1-deoxy-beta-D-glucopyranose
| Molecular Formula | C7H11NO5S |
|---|---|
| Molecular Weight | 221.04 g/mol |
| LogP | -0.6 |
| Topological Polar Surface Area | 135.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 2 |
| Exact Mass | 221.0358 |
| Heavy Atoms | 14 |
| Complexity | 244.0 |
Chemical Identifiers
| CAS Number | 5453-96-3 |
|---|---|
| SMILES | C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)N=C=S)O)O)O)O |
| InChIKey | BXFUZKVJSUIZLS-XUUWZHRGSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
beta-D-glucopyranosyl isothiocyanate (CAS 5453-96-3), with molecular formula C7H11NO5S and molecular weight 221.04 g/mol. IUPAC: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-isothiocyanatooxane-3,4,5-triol.
Chemical Property Profile of beta-D-glucopyranosyl isothiocyanate
Property Insights of beta-D-glucopyranosyl isothiocyanate
The XLogP value of -0.6 indicates that beta-D-glucopyranosyl isothiocyanate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 135.0 Ų falls within the moderate polarity range, balancing permeability and solubility for beta-D-glucopyranosyl isothiocyanate. Following Lipinski's Rule of Five, beta-D-glucopyranosyl isothiocyanate has 4 hydrogen bond donor(s) and 7 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 beta-D-glucopyranosyl isothiocyanate?
The CAS number of beta-D-glucopyranosyl isothiocyanate is 5453-96-3.
What is the molecular formula of beta-D-glucopyranosyl isothiocyanate?
The molecular formula of beta-D-glucopyranosyl isothiocyanate is C7H11NO5S.
What is the molecular weight of beta-D-glucopyranosyl isothiocyanate?
The molecular weight of beta-D-glucopyranosyl isothiocyanate is 221.04 g/mol.
Where can I buy beta-D-glucopyranosyl isothiocyanate?
You can request a quote for beta-D-glucopyranosyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for beta-D-glucopyranosyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for beta-D-glucopyranosyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.