Methoxycarbonyl isothiocyanate
TL;DR: Methoxycarbonyl isothiocyanate (CAS 35266-49-0) is a chemical compound with molecular formula C3H3NO2S and molecular weight 116.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl N-(sulfanylidenemethylidene)carbamate
Also Known As: Methoxycarbonyl isothiocyanate, methoxycarbonylisothiocyanate, carbomethoxy isothiocyanate, METHYL N-CARBOTHIOYLCARBAMATE, methyl N-(sulfanylidenemethylidene)carbamate
| Molecular Formula | C3H3NO2S |
|---|---|
| Molecular Weight | 116.99 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 70.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 116.98845 |
| Heavy Atoms | 7 |
| Complexity | 116.0 |
Chemical Identifiers
| CAS Number | 35266-49-0 |
|---|---|
| SMILES | COC(=O)N=C=S |
| InChIKey | LBFAAYMITJMZOC-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methoxycarbonyl isothiocyanate (CAS 35266-49-0), with molecular formula C3H3NO2S and molecular weight 116.99 g/mol. IUPAC: methyl N-(sulfanylidenemethylidene)carbamate.
Chemical Property Profile of Methoxycarbonyl isothiocyanate
Property Insights of Methoxycarbonyl isothiocyanate
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methoxycarbonyl isothiocyanate. The TPSA of 70.8 Ų falls within the moderate polarity range, balancing permeability and solubility for Methoxycarbonyl isothiocyanate. Following Lipinski's Rule of Five, Methoxycarbonyl isothiocyanate has 0 hydrogen bond donor(s) and 3 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 Methoxycarbonyl isothiocyanate?
The CAS number of Methoxycarbonyl isothiocyanate is 35266-49-0.
What is the molecular formula of Methoxycarbonyl isothiocyanate?
The molecular formula of Methoxycarbonyl isothiocyanate is C3H3NO2S.
What is the molecular weight of Methoxycarbonyl isothiocyanate?
The molecular weight of Methoxycarbonyl isothiocyanate is 116.99 g/mol.
Where can I buy Methoxycarbonyl isothiocyanate?
You can request a quote for Methoxycarbonyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methoxycarbonyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for Methoxycarbonyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.