2,3-Dihydro-1,4-benzodioxin-6-yl isothiocyanate
TL;DR: 2,3-Dihydro-1,4-benzodioxin-6-yl isothiocyanate (CAS 141492-50-4) is a chemical compound with molecular formula C9H7NO2S and molecular weight 193.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
6-isothiocyanato-2,3-dihydro-1,4-benzodioxine
Also Known As: 6-isothiocyanato-2,3-dihydro-1,4-benzodioxine, 2,3-Dihydro-1,4-benzodioxin-6-yl isothiocyanate, 2,4-Dimethoxy-6-nitrotoluene, 6-isothiocyanato-2,3-dihydrobenzo[b][1,4]dioxine, 1,4-Benzodioxin, 2,3-dihydro-6-isothiocyanato-
| Molecular Formula | C9H7NO2S |
|---|---|
| Molecular Weight | 193.02 g/mol |
| LogP | 2.1921 |
| Topological Polar Surface Area | 30.82 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 193.01974 |
| Heavy Atoms | 13 |
| Complexity | 371.8775 |
Chemical Identifiers
| CAS Number | 141492-50-4 |
|---|---|
| SMILES | C1COC2=C(O1)C=CC(=C2)N=C=S |
Product Overview
2,3-Dihydro-1,4-benzodioxin-6-yl isothiocyanate (CAS 141492-50-4), with molecular formula C9H7NO2S and molecular weight 193.02 g/mol. IUPAC: 6-isothiocyanato-2,3-dihydro-1,4-benzodioxine.
Chemical Property Profile of 2,3-Dihydro-1,4-benzodioxin-6-yl isothiocyanate
Property Insights of 2,3-Dihydro-1,4-benzodioxin-6-yl isothiocyanate
The XLogP value of 2.1921 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2,3-Dihydro-1,4-benzodioxin-6-yl isothiocyanate. With a topological polar surface area (TPSA) of 30.82 Ų, 2,3-Dihydro-1,4-benzodioxin-6-yl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2,3-Dihydro-1,4-benzodioxin-6-yl isothiocyanate 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 2,3-Dihydro-1,4-benzodioxin-6-yl isothiocyanate?
The CAS number of 2,3-Dihydro-1,4-benzodioxin-6-yl isothiocyanate is 141492-50-4.
What is the molecular formula of 2,3-Dihydro-1,4-benzodioxin-6-yl isothiocyanate?
The molecular formula of 2,3-Dihydro-1,4-benzodioxin-6-yl isothiocyanate is C9H7NO2S.
What is the molecular weight of 2,3-Dihydro-1,4-benzodioxin-6-yl isothiocyanate?
The molecular weight of 2,3-Dihydro-1,4-benzodioxin-6-yl isothiocyanate is 193.02 g/mol.
Where can I buy 2,3-Dihydro-1,4-benzodioxin-6-yl isothiocyanate?
You can request a quote for 2,3-Dihydro-1,4-benzodioxin-6-yl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2,3-Dihydro-1,4-benzodioxin-6-yl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 2,3-Dihydro-1,4-benzodioxin-6-yl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.