Methyl 2-isothiocyanato-3-methylbutanoate
TL;DR: Methyl 2-isothiocyanato-3-methylbutanoate (CAS 114877-91-7) 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-isothiocyanato-3-methylbutanoate
Also Known As: Methyl 2-isothiocyanato-3-methylbutanoate, Methyl L-2-isothiocyanato-3-methylbutyrate, methyl N-(thioxomethylene)valinate, Methyl 2-isothiocyanato-3-methylbutyrate, N-Thiocarbonyl-valin-methylester
| Molecular Formula | C7H11NO2S |
|---|---|
| Molecular Weight | 173.05 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 70.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 173.05106 |
| Heavy Atoms | 11 |
| Complexity | 185.0 |
Chemical Identifiers
| CAS Number | 114877-91-7 |
|---|---|
| SMILES | CC(C)C(C(=O)OC)N=C=S |
| InChIKey | MFTMQIVHQZBFTC-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methyl 2-isothiocyanato-3-methylbutanoate (CAS 114877-91-7), with molecular formula C7H11NO2S and molecular weight 173.05 g/mol. IUPAC: methyl 2-isothiocyanato-3-methylbutanoate.
Chemical Property Profile of Methyl 2-isothiocyanato-3-methylbutanoate
Property Insights of Methyl 2-isothiocyanato-3-methylbutanoate
The XLogP value of 3.1 indicates that Methyl 2-isothiocyanato-3-methylbutanoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 70.8 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 2-isothiocyanato-3-methylbutanoate. Following Lipinski's Rule of Five, Methyl 2-isothiocyanato-3-methylbutanoate 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 2-isothiocyanato-3-methylbutanoate?
The CAS number of Methyl 2-isothiocyanato-3-methylbutanoate is 114877-91-7.
What is the molecular formula of Methyl 2-isothiocyanato-3-methylbutanoate?
The molecular formula of Methyl 2-isothiocyanato-3-methylbutanoate is C7H11NO2S.
What is the molecular weight of Methyl 2-isothiocyanato-3-methylbutanoate?
The molecular weight of Methyl 2-isothiocyanato-3-methylbutanoate is 173.05 g/mol.
Where can I buy Methyl 2-isothiocyanato-3-methylbutanoate?
You can request a quote for Methyl 2-isothiocyanato-3-methylbutanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 2-isothiocyanato-3-methylbutanoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 2-isothiocyanato-3-methylbutanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.