5-(Isothiocyanatomethyl)-1,3-dioxaindane
TL;DR: 5-(Isothiocyanatomethyl)-1,3-dioxaindane (CAS 4430-47-1) 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.
5-(isothiocyanatomethyl)-1,3-benzodioxole
Also Known As: 3,4-(methylenedioxy)benzyl isothiocyanate, 5-(isothiocyanatomethyl)-1,3-benzodioxole, 3,4-Methylenedioxybenzyl isothiocyanate, 1,3-benzodioxol-5-ylmethyl isothiocyanate, 5-(isothiocyanatomethyl)benzo[d][1,3]dioxole
| Molecular Formula | C9H7NO2S |
|---|---|
| Molecular Weight | 193.02 g/mol |
| LogP | 2.0181 |
| Topological Polar Surface Area | 30.82 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 193.01974 |
| Heavy Atoms | 13 |
| Complexity | 371.8775 |
Chemical Identifiers
| CAS Number | 4430-47-1 |
|---|---|
| SMILES | C1OC2=C(O1)C=C(C=C2)CN=C=S |
Product Overview
5-(Isothiocyanatomethyl)-1,3-dioxaindane (CAS 4430-47-1), with molecular formula C9H7NO2S and molecular weight 193.02 g/mol. IUPAC: 5-(isothiocyanatomethyl)-1,3-benzodioxole.
Chemical Property Profile of 5-(Isothiocyanatomethyl)-1,3-dioxaindane
Property Insights of 5-(Isothiocyanatomethyl)-1,3-dioxaindane
The XLogP value of 2.0181 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5-(Isothiocyanatomethyl)-1,3-dioxaindane. With a topological polar surface area (TPSA) of 30.82 Ų, 5-(Isothiocyanatomethyl)-1,3-dioxaindane exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 5-(Isothiocyanatomethyl)-1,3-dioxaindane 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 5-(Isothiocyanatomethyl)-1,3-dioxaindane?
The CAS number of 5-(Isothiocyanatomethyl)-1,3-dioxaindane is 4430-47-1.
What is the molecular formula of 5-(Isothiocyanatomethyl)-1,3-dioxaindane?
The molecular formula of 5-(Isothiocyanatomethyl)-1,3-dioxaindane is C9H7NO2S.
What is the molecular weight of 5-(Isothiocyanatomethyl)-1,3-dioxaindane?
The molecular weight of 5-(Isothiocyanatomethyl)-1,3-dioxaindane is 193.02 g/mol.
Where can I buy 5-(Isothiocyanatomethyl)-1,3-dioxaindane?
You can request a quote for 5-(Isothiocyanatomethyl)-1,3-dioxaindane directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-(Isothiocyanatomethyl)-1,3-dioxaindane?
Yes, KEHONG BIO provides custom synthesis services for 5-(Isothiocyanatomethyl)-1,3-dioxaindane and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.