Thiocyanic acid, C,C'-(2-(dimethylamino)-1,3-propanediyl) ester
TL;DR: Thiocyanic acid, C,C'-(2-(dimethylamino)-1,3-propanediyl) ester (CAS 997-70-6) is a chemical compound with molecular formula C7H11N3S2 and molecular weight 201.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[2-(dimethylamino)-3-thiocyanatopropyl] thiocyanate
Also Known As: Thiocyanic acid, 2-(dimethylamino)trimethylene ester, 2-(Dimethylamino)trimethylene thiocyanate, [2-(dimethylamino)-3-thiocyanatopropyl] thiocyanate, 2-Dimethylamino-1,3-di(thiocyanato)propane, N,N-dimethyl-1,3-dithiocyanatopropan-2-amine
| Molecular Formula | C7H11N3S2 |
|---|---|
| Molecular Weight | 201.04 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 101.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 201.03944 |
| Heavy Atoms | 12 |
| Complexity | 189.0 |
Chemical Identifiers
| CAS Number | 997-70-6 |
|---|---|
| SMILES | CN(C)C(CSC#N)CSC#N |
| InChIKey | BOXLJKXGZDMCIU-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Thiocyanic acid, C,C'-(2-(dimethylamino)-1,3-propanediyl) ester (CAS 997-70-6), with molecular formula C7H11N3S2 and molecular weight 201.04 g/mol. IUPAC: [2-(dimethylamino)-3-thiocyanatopropyl] thiocyanate.
Chemical Property Profile of Thiocyanic acid, C,C'-(2-(dimethylamino)-1,3-propanediyl) ester
Property Insights of Thiocyanic acid, C,C'-(2-(dimethylamino)-1,3-propanediyl) ester
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Thiocyanic acid, C,C'-(2-(dimethylamino)-1,3-propanediyl) ester. The TPSA of 101.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Thiocyanic acid, C,C'-(2-(dimethylamino)-1,3-propanediyl) ester. Following Lipinski's Rule of Five, Thiocyanic acid, C,C'-(2-(dimethylamino)-1,3-propanediyl) ester 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 Thiocyanic acid, C,C'-(2-(dimethylamino)-1,3-propanediyl) ester?
The CAS number of Thiocyanic acid, C,C'-(2-(dimethylamino)-1,3-propanediyl) ester is 997-70-6.
What is the molecular formula of Thiocyanic acid, C,C'-(2-(dimethylamino)-1,3-propanediyl) ester?
The molecular formula of Thiocyanic acid, C,C'-(2-(dimethylamino)-1,3-propanediyl) ester is C7H11N3S2.
What is the molecular weight of Thiocyanic acid, C,C'-(2-(dimethylamino)-1,3-propanediyl) ester?
The molecular weight of Thiocyanic acid, C,C'-(2-(dimethylamino)-1,3-propanediyl) ester is 201.04 g/mol.
Where can I buy Thiocyanic acid, C,C'-(2-(dimethylamino)-1,3-propanediyl) ester?
You can request a quote for Thiocyanic acid, C,C'-(2-(dimethylamino)-1,3-propanediyl) ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Thiocyanic acid, C,C'-(2-(dimethylamino)-1,3-propanediyl) ester?
Yes, KEHONG BIO provides custom synthesis services for Thiocyanic acid, C,C'-(2-(dimethylamino)-1,3-propanediyl) ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.