Methyl 3-methyl-2-thiocyanatobutanoate
TL;DR: Methyl 3-methyl-2-thiocyanatobutanoate (CAS 119016-03-4) is a chemical compound with molecular formula C7H11NO2S and molecular weight 173.05106 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
methyl 3-methyl-2-thiocyanatobutanoate
Also Known As: methyl 3-methyl-2-thiocyanatobutanoate, methyl 3-methyl-2-thiocyanatobutyrate, Methyl 3-methyl-2-thiocyanato-butanoate
Technical Specifications
| Molecular Formula | C7H11NO2S |
| Molecular Weight | 173.05106 g/mol |
| XLogP | 2.2 |
| Topological Polar Surface Area (TPSA) | 75.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 173.05106 Da |
| Heavy Atoms | 11 |
| Complexity | 182.0 |
| SMILES | CC(C)C(C(=O)OC)SC#N |
| InChIKey | LSEGCFPIEOVPKB-UHFFFAOYSA-N |
Chemical Property Profile of Methyl 3-methyl-2-thiocyanatobutanoate
Property Insights of Methyl 3-methyl-2-thiocyanatobutanoate
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 3-methyl-2-thiocyanatobutanoate. The TPSA of 75.4 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 3-methyl-2-thiocyanatobutanoate. Following Lipinski's Rule of Five, Methyl 3-methyl-2-thiocyanatobutanoate 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 3-methyl-2-thiocyanatobutanoate?
The CAS number of Methyl 3-methyl-2-thiocyanatobutanoate is 119016-03-4.
What is the molecular formula of Methyl 3-methyl-2-thiocyanatobutanoate?
The molecular formula of Methyl 3-methyl-2-thiocyanatobutanoate is C7H11NO2S.
What is the molecular weight of Methyl 3-methyl-2-thiocyanatobutanoate?
The molecular weight of Methyl 3-methyl-2-thiocyanatobutanoate is 173.05106 g/mol.
Where can I buy Methyl 3-methyl-2-thiocyanatobutanoate?
You can request a quote for Methyl 3-methyl-2-thiocyanatobutanoate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Methyl 3-methyl-2-thiocyanatobutanoate?
Yes, CoreyChem provides custom synthesis services for Methyl 3-methyl-2-thiocyanatobutanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.