Methyl 2-isothiocyanatobutanoate
TL;DR: Methyl 2-isothiocyanatobutanoate (CAS 68693-53-8) is a chemical compound with molecular formula C6H9NO2S and molecular weight 159.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-isothiocyanatobutanoate
Also Known As: Methyl DL-2-isothiocyanatobutyrate, methyl 2-isothiocyanatobutanoate, 2-Isothiocyanatobutanoic acid methyl ester, J2.452.001C, RefChem:354337
| Molecular Formula | C6H9NO2S |
|---|---|
| Molecular Weight | 159.04 g/mol |
| LogP | 1.0408 |
| Topological Polar Surface Area | 38.66 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 159.0354 |
| Heavy Atoms | 10 |
| Complexity | 163.13075 |
Chemical Identifiers
| CAS Number | 68693-53-8 |
|---|---|
| SMILES | CCC(C(=O)OC)N=C=S |
Product Overview
Methyl 2-isothiocyanatobutanoate (CAS 68693-53-8), with molecular formula C6H9NO2S and molecular weight 159.04 g/mol. IUPAC: methyl 2-isothiocyanatobutanoate.
Chemical Property Profile of Methyl 2-isothiocyanatobutanoate
Property Insights of Methyl 2-isothiocyanatobutanoate
The XLogP value of 1.0408 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 2-isothiocyanatobutanoate. With a topological polar surface area (TPSA) of 38.66 Ų, Methyl 2-isothiocyanatobutanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 2-isothiocyanatobutanoate 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-isothiocyanatobutanoate?
The CAS number of Methyl 2-isothiocyanatobutanoate is 68693-53-8.
What is the molecular formula of Methyl 2-isothiocyanatobutanoate?
The molecular formula of Methyl 2-isothiocyanatobutanoate is C6H9NO2S.
What is the molecular weight of Methyl 2-isothiocyanatobutanoate?
The molecular weight of Methyl 2-isothiocyanatobutanoate is 159.04 g/mol.
Where can I buy Methyl 2-isothiocyanatobutanoate?
You can request a quote for Methyl 2-isothiocyanatobutanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 2-isothiocyanatobutanoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 2-isothiocyanatobutanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.