methyl (2S)-2-isothiocyanatopropanoate
TL;DR: methyl (2S)-2-isothiocyanatopropanoate (CAS 21055-39-0) 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 (2S)-2-isothiocyanatopropanoate
Also Known As: methyl N-(thioxomethylene)alaninate, methyl (2S)-2-isothiocyanatopropanoate, METHYL N-(THIOXOMETHYLENE)-L-ALANINATE, Propanoic acid, 2-isothiocyanato-, methyl ester, (2S)-, Methyl N-(sulfanylidenemethylidene)alaninate
| 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 | 21055-39-0 |
|---|---|
| SMILES | C[C@@H](C(=O)OC)N=C=S |
Product Overview
methyl (2S)-2-isothiocyanatopropanoate (CAS 21055-39-0), with molecular formula C5H7NO2S and molecular weight 145.02 g/mol. IUPAC: methyl (2S)-2-isothiocyanatopropanoate.
Chemical Property Profile of methyl (2S)-2-isothiocyanatopropanoate
Property Insights of methyl (2S)-2-isothiocyanatopropanoate
The XLogP value of 0.6507 suggests moderate lipophilicity, balancing water solubility and membrane permeability for methyl (2S)-2-isothiocyanatopropanoate. With a topological polar surface area (TPSA) of 38.66 Ų, methyl (2S)-2-isothiocyanatopropanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, methyl (2S)-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 (2S)-2-isothiocyanatopropanoate?
The CAS number of methyl (2S)-2-isothiocyanatopropanoate is 21055-39-0.
What is the molecular formula of methyl (2S)-2-isothiocyanatopropanoate?
The molecular formula of methyl (2S)-2-isothiocyanatopropanoate is C5H7NO2S.
What is the molecular weight of methyl (2S)-2-isothiocyanatopropanoate?
The molecular weight of methyl (2S)-2-isothiocyanatopropanoate is 145.02 g/mol.
Where can I buy methyl (2S)-2-isothiocyanatopropanoate?
You can request a quote for methyl (2S)-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 (2S)-2-isothiocyanatopropanoate?
Yes, KEHONG BIO provides custom synthesis services for methyl (2S)-2-isothiocyanatopropanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.