Methyl 2-isothiocyanatoacetate
TL;DR: Methyl 2-isothiocyanatoacetate (CAS 112055-36-4) is a chemical compound with molecular formula C4H5NO2S and molecular weight 131.0041 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
methyl 2-isothiocyanatoacetate
Also Known As: Methyl 2-isothiocyanatoacetate, Methyl isothiocyanatoacetate, BROMOHEXINE, methyl 2-isothiocyanato acetate, Methyl 2-isothiocyanoacetate
Application Areas
Top 5 of 6 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C4H5NO2S |
| Molecular Weight | 131.0041 g/mol |
| XLogP | 1.7 |
| Topological Polar Surface Area (TPSA) | 70.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 131.0041 Da |
| Heavy Atoms | 8 |
| Complexity | 128.0 |
| SMILES | COC(=O)CN=C=S |
| InChIKey | GOWGDPFDGIPFIK-UHFFFAOYSA-N |
Chemical Property Profile of Methyl 2-isothiocyanatoacetate
Property Insights of Methyl 2-isothiocyanatoacetate
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 2-isothiocyanatoacetate. The TPSA of 70.8 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 2-isothiocyanatoacetate. Following Lipinski's Rule of Five, Methyl 2-isothiocyanatoacetate 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
What is the CAS number of Methyl 2-isothiocyanatoacetate?
The CAS number of Methyl 2-isothiocyanatoacetate is 112055-36-4.
What is the molecular formula of Methyl 2-isothiocyanatoacetate?
The molecular formula of Methyl 2-isothiocyanatoacetate is C4H5NO2S.
What is the molecular weight of Methyl 2-isothiocyanatoacetate?
The molecular weight of Methyl 2-isothiocyanatoacetate is 131.0041 g/mol.
Where can I buy Methyl 2-isothiocyanatoacetate?
You can request a quote for Methyl 2-isothiocyanatoacetate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Methyl 2-isothiocyanatoacetate?
Yes, CoreyChem provides custom synthesis services for Methyl 2-isothiocyanatoacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.