Methyl 2-isothiocyanatopropanoate
TL;DR: Methyl 2-isothiocyanatopropanoate (CAS 26349-75-7) 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 2-isothiocyanatopropanoate
Also Known As: methyl 2-isothiocyanatopropanoate, methyl N-(thioxomethylene)alaninate, methyl isothiocyanopropanoate, 4-Nitrophenyl phenyl sulfide, Methyl 2-isothiocyanato propionate
| Molecular Formula | C5H7NO2S |
|---|---|
| Molecular Weight | 145.02 g/mol |
| LogP | 0.6507 |
| Topological Polar Surface Area | 38.66 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 145.01974 |
| Heavy Atoms | 9 |
| Complexity | 151.03699 |
Chemical Identifiers
| CAS Number | 26349-75-7 |
|---|---|
| SMILES | CC(C(=O)OC)N=C=S |
Product Overview
Methyl 2-isothiocyanatopropanoate (CAS 26349-75-7), with molecular formula C5H7NO2S and molecular weight 145.02 g/mol. IUPAC: methyl 2-isothiocyanatopropanoate.
Chemical Property Profile of Methyl 2-isothiocyanatopropanoate
Property Insights of Methyl 2-isothiocyanatopropanoate
The XLogP value of 0.6507 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 2-isothiocyanatopropanoate. With a topological polar surface area (TPSA) of 38.66 Ų, Methyl 2-isothiocyanatopropanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 2-isothiocyanatopropanoate 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 2-isothiocyanatopropanoate?
The CAS number of Methyl 2-isothiocyanatopropanoate is 26349-75-7.
What is the molecular formula of Methyl 2-isothiocyanatopropanoate?
The molecular formula of Methyl 2-isothiocyanatopropanoate is C5H7NO2S.
What is the molecular weight of Methyl 2-isothiocyanatopropanoate?
The molecular weight of Methyl 2-isothiocyanatopropanoate is 145.02 g/mol.
Where can I buy Methyl 2-isothiocyanatopropanoate?
You can request a quote for Methyl 2-isothiocyanatopropanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 2-isothiocyanatopropanoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 2-isothiocyanatopropanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.