3-Methoxy-2-methylacryloyl isothiocyanate
TL;DR: 3-Methoxy-2-methylacryloyl isothiocyanate (CAS 51172-67-9) is a chemical compound with molecular formula C6H7NO2S and molecular weight 157.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(E)-3-methoxy-2-methylprop-2-enoyl isothiocyanate
Also Known As: 3-methoxy-2-methylacryloyl isothiocyanate, 3-methoxy-2-methylpropenoyl isothiocyanate, 2-propenoyl isothiocyanate, 3-methoxy-2-methyl-, (E)-3-methoxy-2-methylprop-2-enoyl isothiocyanate, ISOTHIOCYANIC ACID,BETA-METHOXYMETHACRYLOYL ESTER
| Molecular Formula | C6H7NO2S |
|---|---|
| Molecular Weight | 157.02 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 70.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 157.01974 |
| Heavy Atoms | 10 |
| Complexity | 204.0 |
Chemical Identifiers
| CAS Number | 51172-67-9 |
|---|---|
| SMILES | C/C(=C\OC)/C(=O)N=C=S |
| InChIKey | BQEMSBXFGBXMLM-HWKANZROSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Methoxy-2-methylacryloyl isothiocyanate (CAS 51172-67-9), with molecular formula C6H7NO2S and molecular weight 157.02 g/mol. IUPAC: (E)-3-methoxy-2-methylprop-2-enoyl isothiocyanate.
Chemical Property Profile of 3-Methoxy-2-methylacryloyl isothiocyanate
Property Insights of 3-Methoxy-2-methylacryloyl isothiocyanate
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Methoxy-2-methylacryloyl isothiocyanate. The TPSA of 70.8 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Methoxy-2-methylacryloyl isothiocyanate. Following Lipinski's Rule of Five, 3-Methoxy-2-methylacryloyl 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-Methoxy-2-methylacryloyl isothiocyanate?
The CAS number of 3-Methoxy-2-methylacryloyl isothiocyanate is 51172-67-9.
What is the molecular formula of 3-Methoxy-2-methylacryloyl isothiocyanate?
The molecular formula of 3-Methoxy-2-methylacryloyl isothiocyanate is C6H7NO2S.
What is the molecular weight of 3-Methoxy-2-methylacryloyl isothiocyanate?
The molecular weight of 3-Methoxy-2-methylacryloyl isothiocyanate is 157.02 g/mol.
Where can I buy 3-Methoxy-2-methylacryloyl isothiocyanate?
You can request a quote for 3-Methoxy-2-methylacryloyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Methoxy-2-methylacryloyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 3-Methoxy-2-methylacryloyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.