2-Isocyano-3-(benzylthio)propionic acid methyl ester
TL;DR: 2-Isocyano-3-(benzylthio)propionic acid methyl ester (CAS 730964-75-7) is a chemical compound with molecular formula C12H13NO2S and molecular weight 235.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-benzylsulfanyl-2-isocyanopropanoate
Also Known As: 2-ISOCYANO-3-(BENZYLTHIO)PROPIONIC ACID METHYL ESTER, methyl 3-benzylsulfanyl-2-isocyanopropanoate, Methyl 3-benzylsulfanyl-2-isocyano-propanoate, methyl 3-(benzylthio)-2-isocyanopropanoate, METHYL-2-ISOCYANO-3-(BENZYLTHIO)PROPIONATE
| Molecular Formula | C12H13NO2S |
|---|---|
| Molecular Weight | 235.07 g/mol |
| LogP | 2.38069 |
| Topological Polar Surface Area | 30.66 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 235.0667 |
| Heavy Atoms | 16 |
| Complexity | 372.3552 |
Chemical Identifiers
| CAS Number | 730964-75-7 |
|---|---|
| SMILES | COC(=O)C(CSCC1=CC=CC=C1)[N+]#[C-] |
Product Overview
2-Isocyano-3-(benzylthio)propionic acid methyl ester (CAS 730964-75-7), with molecular formula C12H13NO2S and molecular weight 235.07 g/mol. IUPAC: methyl 3-benzylsulfanyl-2-isocyanopropanoate.
Chemical Property Profile of 2-Isocyano-3-(benzylthio)propionic acid methyl ester
Property Insights of 2-Isocyano-3-(benzylthio)propionic acid methyl ester
The XLogP value of 2.38069 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Isocyano-3-(benzylthio)propionic acid methyl ester. With a topological polar surface area (TPSA) of 30.66 Ų, 2-Isocyano-3-(benzylthio)propionic acid methyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Isocyano-3-(benzylthio)propionic acid methyl ester 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 2-Isocyano-3-(benzylthio)propionic acid methyl ester?
The CAS number of 2-Isocyano-3-(benzylthio)propionic acid methyl ester is 730964-75-7.
What is the molecular formula of 2-Isocyano-3-(benzylthio)propionic acid methyl ester?
The molecular formula of 2-Isocyano-3-(benzylthio)propionic acid methyl ester is C12H13NO2S.
What is the molecular weight of 2-Isocyano-3-(benzylthio)propionic acid methyl ester?
The molecular weight of 2-Isocyano-3-(benzylthio)propionic acid methyl ester is 235.07 g/mol.
Where can I buy 2-Isocyano-3-(benzylthio)propionic acid methyl ester?
You can request a quote for 2-Isocyano-3-(benzylthio)propionic acid methyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Isocyano-3-(benzylthio)propionic acid methyl ester?
Yes, KEHONG BIO provides custom synthesis services for 2-Isocyano-3-(benzylthio)propionic acid methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.