3-Methoxypropyl isothiocyanate
TL;DR: 3-Methoxypropyl isothiocyanate (CAS 17702-11-3) is a chemical compound with molecular formula C5H9NOS and molecular weight 131.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-isothiocyanato-3-methoxypropane
Also Known As: 3-Methoxypropyl isothiocyanate, 1-Isothiocyanato-3-methoxypropane, Propane, 1-isothiocyanato-3-methoxy-, 3-methoxypropylisothiocyanate, 3-methoxypropanisothiocyanate
| Molecular Formula | C5H9NOS |
|---|---|
| Molecular Weight | 131.04 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 53.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 131.04048 |
| Heavy Atoms | 8 |
| Complexity | 88.0 |
Chemical Identifiers
| CAS Number | 17702-11-3 |
|---|---|
| SMILES | COCCCN=C=S |
| InChIKey | UKVFWFDXYBLOLU-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 8 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Methoxypropyl isothiocyanate (CAS 17702-11-3), with molecular formula C5H9NOS and molecular weight 131.04 g/mol. IUPAC: 1-isothiocyanato-3-methoxypropane.
Chemical Property Profile of 3-Methoxypropyl isothiocyanate
Property Insights of 3-Methoxypropyl isothiocyanate
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Methoxypropyl isothiocyanate. With a topological polar surface area (TPSA) of 53.7 Ų, 3-Methoxypropyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Methoxypropyl 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-Methoxypropyl isothiocyanate?
The CAS number of 3-Methoxypropyl isothiocyanate is 17702-11-3.
What is the molecular formula of 3-Methoxypropyl isothiocyanate?
The molecular formula of 3-Methoxypropyl isothiocyanate is C5H9NOS.
What is the molecular weight of 3-Methoxypropyl isothiocyanate?
The molecular weight of 3-Methoxypropyl isothiocyanate is 131.04 g/mol.
Where can I buy 3-Methoxypropyl isothiocyanate?
You can request a quote for 3-Methoxypropyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Methoxypropyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 3-Methoxypropyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.