Methyl 2-isocyano-4-(methylsulfanyl)butanoate
TL;DR: Methyl 2-isocyano-4-(methylsulfanyl)butanoate (CAS 63472-90-2) is a chemical compound with molecular formula C7H11NO2S and molecular weight 173.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-isocyano-4-methylsulfanylbutanoate
Also Known As: 2-Isocyano-4-(methylthio)butyric acid methyl ester, methyl 2-isocyano-4-(methylsulfanyl)butanoate, methyl 2-isocyano-4-methylsulfanylbutanoate, 2-Methoxy-4-nitrobenzenesulfonyl chloride, 2-ISOCYANO-4- BUTYRICACIDMETHYLESTER
| Molecular Formula | C7H11NO2S |
|---|---|
| Molecular Weight | 173.05 g/mol |
| LogP | 1.20039 |
| Topological Polar Surface Area | 30.66 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 173.05106 |
| Heavy Atoms | 11 |
| Complexity | 164.31374 |
Chemical Identifiers
| CAS Number | 63472-90-2 |
|---|---|
| SMILES | COC(=O)C(CCSC)[N+]#[C-] |
Product Overview
Methyl 2-isocyano-4-(methylsulfanyl)butanoate (CAS 63472-90-2), with molecular formula C7H11NO2S and molecular weight 173.05 g/mol. IUPAC: methyl 2-isocyano-4-methylsulfanylbutanoate.
Chemical Property Profile of Methyl 2-isocyano-4-(methylsulfanyl)butanoate
Property Insights of Methyl 2-isocyano-4-(methylsulfanyl)butanoate
The XLogP value of 1.20039 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 2-isocyano-4-(methylsulfanyl)butanoate. With a topological polar surface area (TPSA) of 30.66 Ų, Methyl 2-isocyano-4-(methylsulfanyl)butanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 2-isocyano-4-(methylsulfanyl)butanoate 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 Methyl 2-isocyano-4-(methylsulfanyl)butanoate?
The CAS number of Methyl 2-isocyano-4-(methylsulfanyl)butanoate is 63472-90-2.
What is the molecular formula of Methyl 2-isocyano-4-(methylsulfanyl)butanoate?
The molecular formula of Methyl 2-isocyano-4-(methylsulfanyl)butanoate is C7H11NO2S.
What is the molecular weight of Methyl 2-isocyano-4-(methylsulfanyl)butanoate?
The molecular weight of Methyl 2-isocyano-4-(methylsulfanyl)butanoate is 173.05 g/mol.
Where can I buy Methyl 2-isocyano-4-(methylsulfanyl)butanoate?
You can request a quote for Methyl 2-isocyano-4-(methylsulfanyl)butanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 2-isocyano-4-(methylsulfanyl)butanoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 2-isocyano-4-(methylsulfanyl)butanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.