Bis(dinitropropyl)thiocarbonate
TL;DR: Bis(dinitropropyl)thiocarbonate (CAS 80445-01-8) is a chemical compound with molecular formula C7H10N4O10S and molecular weight 342.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
bis(2,2-dinitropropoxy)methanethione
Also Known As: Bis(dinitropropyl)thiocarbonate, bis(2,2-dinitropropoxy)methanethione, Bis(2,2-dinitropropyl) Thionocarbonate, NCI60_027658, O,O-Bis(2,2-bis(hydroxy(oxido)amino)propyl) thiocarbonate
| Molecular Formula | C7H10N4O10S |
|---|---|
| Molecular Weight | 342.01 g/mol |
| LogP | 1.3 |
| Topological Polar Surface Area | 234.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 6 |
| Exact Mass | 342.01175 |
| Heavy Atoms | 22 |
| Complexity | 427.0 |
Chemical Identifiers
| CAS Number | 80445-01-8 |
|---|---|
| SMILES | CC(COC(=S)OCC(C)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-] |
| InChIKey | LQWOYVONCHRVBI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Bis(dinitropropyl)thiocarbonate (CAS 80445-01-8), with molecular formula C7H10N4O10S and molecular weight 342.01 g/mol. IUPAC: bis(2,2-dinitropropoxy)methanethione.
Chemical Property Profile of Bis(dinitropropyl)thiocarbonate
Property Insights of Bis(dinitropropyl)thiocarbonate
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Bis(dinitropropyl)thiocarbonate. The TPSA of 234.0 Ų indicates high polarity, suggesting Bis(dinitropropyl)thiocarbonate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Bis(dinitropropyl)thiocarbonate has 0 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Bis(dinitropropyl)thiocarbonate?
The CAS number of Bis(dinitropropyl)thiocarbonate is 80445-01-8.
What is the molecular formula of Bis(dinitropropyl)thiocarbonate?
The molecular formula of Bis(dinitropropyl)thiocarbonate is C7H10N4O10S.
What is the molecular weight of Bis(dinitropropyl)thiocarbonate?
The molecular weight of Bis(dinitropropyl)thiocarbonate is 342.01 g/mol.
Where can I buy Bis(dinitropropyl)thiocarbonate?
You can request a quote for Bis(dinitropropyl)thiocarbonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Bis(dinitropropyl)thiocarbonate?
Yes, KEHONG BIO provides custom synthesis services for Bis(dinitropropyl)thiocarbonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.