3-Ethoxypropyl isothiocyanate
TL;DR: 3-Ethoxypropyl isothiocyanate (CAS 94231-77-3) is a chemical compound with molecular formula C6H11NOS and molecular weight 145.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-ethoxy-3-isothiocyanatopropane
Also Known As: 1-ethoxy-3-isothiocyanatopropane, 1-Ethoxy-3-isothiocyanato-propane, 3-Ethoxypropyl isothiocyanate, 3-ethoxypropanisothiocyanate, EINECS 303-898-5
| Molecular Formula | C6H11NOS |
|---|---|
| Molecular Weight | 145.06 g/mol |
| LogP | 1.5158 |
| Topological Polar Surface Area | 21.59 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 145.05614 |
| Heavy Atoms | 9 |
| Complexity | 99.23098 |
Chemical Identifiers
| CAS Number | 94231-77-3 |
|---|---|
| SMILES | CCOCCCN=C=S |
Product Overview
3-Ethoxypropyl isothiocyanate (CAS 94231-77-3), with molecular formula C6H11NOS and molecular weight 145.06 g/mol. IUPAC: 1-ethoxy-3-isothiocyanatopropane.
Chemical Property Profile of 3-Ethoxypropyl isothiocyanate
Property Insights of 3-Ethoxypropyl isothiocyanate
The XLogP value of 1.5158 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Ethoxypropyl isothiocyanate. With a topological polar surface area (TPSA) of 21.59 Ų, 3-Ethoxypropyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Ethoxypropyl isothiocyanate has 0 hydrogen bond donor(s) and 3 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 3-Ethoxypropyl isothiocyanate?
The CAS number of 3-Ethoxypropyl isothiocyanate is 94231-77-3.
What is the molecular formula of 3-Ethoxypropyl isothiocyanate?
The molecular formula of 3-Ethoxypropyl isothiocyanate is C6H11NOS.
What is the molecular weight of 3-Ethoxypropyl isothiocyanate?
The molecular weight of 3-Ethoxypropyl isothiocyanate is 145.06 g/mol.
Where can I buy 3-Ethoxypropyl isothiocyanate?
You can request a quote for 3-Ethoxypropyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Ethoxypropyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 3-Ethoxypropyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.