1,1-Diethoxy-2-isothiocyanatoethane
TL;DR: 1,1-Diethoxy-2-isothiocyanatoethane (CAS 13733-17-0) is a chemical compound with molecular formula C7H13NO2S and molecular weight 175.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,1-diethoxy-2-isothiocyanatoethane
Also Known As: 1,1-Diethoxy-2-isothiocyanatoethane, 2,2-diethoxyethylisothiocyanate, 2,2-diethoxyethyl isothiocyanate, isothiocyanoacetaldehyde diethyl acetal, 1,1-diethoxy-2-isothiocyanato-ethane
| Molecular Formula | C7H13NO2S |
|---|---|
| Molecular Weight | 175.07 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 62.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 175.0667 |
| Heavy Atoms | 11 |
| Complexity | 128.0 |
Chemical Identifiers
| CAS Number | 13733-17-0 |
|---|---|
| SMILES | CCOC(CN=C=S)OCC |
| InChIKey | HPRRRCJCXROIAC-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,1-Diethoxy-2-isothiocyanatoethane (CAS 13733-17-0), with molecular formula C7H13NO2S and molecular weight 175.07 g/mol. IUPAC: 1,1-diethoxy-2-isothiocyanatoethane.
Chemical Property Profile of 1,1-Diethoxy-2-isothiocyanatoethane
Property Insights of 1,1-Diethoxy-2-isothiocyanatoethane
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,1-Diethoxy-2-isothiocyanatoethane. The TPSA of 62.9 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,1-Diethoxy-2-isothiocyanatoethane. Following Lipinski's Rule of Five, 1,1-Diethoxy-2-isothiocyanatoethane 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 1,1-Diethoxy-2-isothiocyanatoethane?
The CAS number of 1,1-Diethoxy-2-isothiocyanatoethane is 13733-17-0.
What is the molecular formula of 1,1-Diethoxy-2-isothiocyanatoethane?
The molecular formula of 1,1-Diethoxy-2-isothiocyanatoethane is C7H13NO2S.
What is the molecular weight of 1,1-Diethoxy-2-isothiocyanatoethane?
The molecular weight of 1,1-Diethoxy-2-isothiocyanatoethane is 175.07 g/mol.
Where can I buy 1,1-Diethoxy-2-isothiocyanatoethane?
You can request a quote for 1,1-Diethoxy-2-isothiocyanatoethane directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,1-Diethoxy-2-isothiocyanatoethane?
Yes, KEHONG BIO provides custom synthesis services for 1,1-Diethoxy-2-isothiocyanatoethane and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.