Dimethyl isothiocyanatosuccinate
TL;DR: Dimethyl isothiocyanatosuccinate (CAS 21055-49-2) is a chemical compound with molecular formula C7H9NO4S and molecular weight 203.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
dimethyl 2-isothiocyanatobutanedioate
Also Known As: Dimethyl isothiocyanatosuccinate, Dimethyl L-isothiocyanatosuccinate, Dimethyl 2-isothiocyanatosuccinate, dimethyl 2-isothiocyanatobutanedioate, dimethyl N-(thioxomethylene)aspartate
| Molecular Formula | C7H9NO4S |
|---|---|
| Molecular Weight | 203.03 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 97.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 203.02522 |
| Heavy Atoms | 13 |
| Complexity | 247.0 |
Chemical Identifiers
| CAS Number | 21055-49-2 |
|---|---|
| SMILES | COC(=O)CC(C(=O)OC)N=C=S |
| InChIKey | NWHDEBYHAZNXDQ-UHFFFAOYSA-N |
Product Overview
Dimethyl isothiocyanatosuccinate (CAS 21055-49-2), with molecular formula C7H9NO4S and molecular weight 203.03 g/mol. IUPAC: dimethyl 2-isothiocyanatobutanedioate.
Chemical Property Profile of Dimethyl isothiocyanatosuccinate
Property Insights of Dimethyl isothiocyanatosuccinate
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Dimethyl isothiocyanatosuccinate. The TPSA of 97.1 Ų falls within the moderate polarity range, balancing permeability and solubility for Dimethyl isothiocyanatosuccinate. Following Lipinski's Rule of Five, Dimethyl isothiocyanatosuccinate has 0 hydrogen bond donor(s) and 6 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 Dimethyl isothiocyanatosuccinate?
The CAS number of Dimethyl isothiocyanatosuccinate is 21055-49-2.
What is the molecular formula of Dimethyl isothiocyanatosuccinate?
The molecular formula of Dimethyl isothiocyanatosuccinate is C7H9NO4S.
What is the molecular weight of Dimethyl isothiocyanatosuccinate?
The molecular weight of Dimethyl isothiocyanatosuccinate is 203.03 g/mol.
Where can I buy Dimethyl isothiocyanatosuccinate?
You can request a quote for Dimethyl isothiocyanatosuccinate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Dimethyl isothiocyanatosuccinate?
Yes, KEHONG BIO provides custom synthesis services for Dimethyl isothiocyanatosuccinate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.