Methyl 3-isothiocyanatopropionate
TL;DR: Methyl 3-isothiocyanatopropionate (CAS 18967-41-4) is a chemical compound with molecular formula C5H7NO2S and molecular weight 145.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-isothiocyanatopropanoate
Also Known As: Methyl 3-isothiocyanatopropionate, Methyl 3-isothiocyanatopropanoate, Propanoic acid, 3-isothiocyanato-, methyl ester, methyl-3-isothiocyanatopropionate, METHYL3-ISOTHIOCYANATOPROPIONATE
| Molecular Formula | C5H7NO2S |
|---|---|
| Molecular Weight | 145.02 g/mol |
| LogP | 1.4 |
| Topological Polar Surface Area | 70.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 145.01974 |
| Heavy Atoms | 9 |
| Complexity | 140.0 |
Chemical Identifiers
| CAS Number | 18967-41-4 |
|---|---|
| SMILES | COC(=O)CCN=C=S |
| InChIKey | VLIJIUDWAKBKSO-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methyl 3-isothiocyanatopropionate (CAS 18967-41-4), with molecular formula C5H7NO2S and molecular weight 145.02 g/mol. IUPAC: methyl 3-isothiocyanatopropanoate.
Chemical Property Profile of Methyl 3-isothiocyanatopropionate
Property Insights of Methyl 3-isothiocyanatopropionate
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 3-isothiocyanatopropionate. The TPSA of 70.8 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 3-isothiocyanatopropionate. Following Lipinski's Rule of Five, Methyl 3-isothiocyanatopropionate 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 Methyl 3-isothiocyanatopropionate?
The CAS number of Methyl 3-isothiocyanatopropionate is 18967-41-4.
What is the molecular formula of Methyl 3-isothiocyanatopropionate?
The molecular formula of Methyl 3-isothiocyanatopropionate is C5H7NO2S.
What is the molecular weight of Methyl 3-isothiocyanatopropionate?
The molecular weight of Methyl 3-isothiocyanatopropionate is 145.02 g/mol.
Where can I buy Methyl 3-isothiocyanatopropionate?
You can request a quote for Methyl 3-isothiocyanatopropionate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 3-isothiocyanatopropionate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 3-isothiocyanatopropionate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.