Methyl 2-isothiocyanato-4,5-dimethylthiophene-3-carboxylate
TL;DR: Methyl 2-isothiocyanato-4,5-dimethylthiophene-3-carboxylate (CAS 588676-61-3) is a chemical compound with molecular formula C9H9NO2S2 and molecular weight 227.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-isothiocyanato-4,5-dimethylthiophene-3-carboxylate
Also Known As: methyl 2-isothiocyanato-4,5-dimethylthiophene-3-carboxylate, 3-Thiophenecarboxylicacid,2-isothiocyanato-4,5-dimethyl-,methylester(9CI), methyl 2-isothiocyanato-4,5-dimethyl-thiophene-3-carboxylate, 3-Thiophenecarboxylicacid,2-isothiocyanato-4,5-dimethyl-,methylester, 3-Thiophenecarboxylic acid, 2-isothiocyanato-4,5-dimethyl-, methyl ester (9CI)
| Molecular Formula | C9H9NO2S2 |
|---|---|
| Molecular Weight | 227.01 g/mol |
| LogP | 2.88584 |
| Topological Polar Surface Area | 38.66 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 227.00748 |
| Heavy Atoms | 14 |
| Complexity | 416.6916 |
Chemical Identifiers
| CAS Number | 588676-61-3 |
|---|---|
| SMILES | CC1=C(SC(=C1C(=O)OC)N=C=S)C |
Product Overview
Methyl 2-isothiocyanato-4,5-dimethylthiophene-3-carboxylate (CAS 588676-61-3), with molecular formula C9H9NO2S2 and molecular weight 227.01 g/mol. IUPAC: methyl 2-isothiocyanato-4,5-dimethylthiophene-3-carboxylate.
Chemical Property Profile of Methyl 2-isothiocyanato-4,5-dimethylthiophene-3-carboxylate
Property Insights of Methyl 2-isothiocyanato-4,5-dimethylthiophene-3-carboxylate
The XLogP value of 2.88584 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 2-isothiocyanato-4,5-dimethylthiophene-3-carboxylate. With a topological polar surface area (TPSA) of 38.66 Ų, Methyl 2-isothiocyanato-4,5-dimethylthiophene-3-carboxylate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 2-isothiocyanato-4,5-dimethylthiophene-3-carboxylate has 0 hydrogen bond donor(s) and 5 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-4,5-dimethylthiophene-3-carboxylate?
The CAS number of Methyl 2-isothiocyanato-4,5-dimethylthiophene-3-carboxylate is 588676-61-3.
What is the molecular formula of Methyl 2-isothiocyanato-4,5-dimethylthiophene-3-carboxylate?
The molecular formula of Methyl 2-isothiocyanato-4,5-dimethylthiophene-3-carboxylate is C9H9NO2S2.
What is the molecular weight of Methyl 2-isothiocyanato-4,5-dimethylthiophene-3-carboxylate?
The molecular weight of Methyl 2-isothiocyanato-4,5-dimethylthiophene-3-carboxylate is 227.01 g/mol.
Where can I buy Methyl 2-isothiocyanato-4,5-dimethylthiophene-3-carboxylate?
You can request a quote for Methyl 2-isothiocyanato-4,5-dimethylthiophene-3-carboxylate 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-4,5-dimethylthiophene-3-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 2-isothiocyanato-4,5-dimethylthiophene-3-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.