Thioral
TL;DR: Thioral (CAS 37241-33-1) is a chemical compound with molecular formula C16H17Cl7N2O2S2 and molecular weight 577.86 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S-(dimethylcarbamoylsulfanyl) N,N-dimethylcarbamothioate;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene
Also Known As: Thioral, Aamertan-hepta, Agronex Hepta T 30, Thiram - heptachlor mixt., Heptachlor, mixed with TMTD
| Molecular Formula | C16H17Cl7N2O2S2 |
|---|---|
| Molecular Weight | 577.86 g/mol |
| LogP | 6.9725 |
| Topological Polar Surface Area | 91.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 577.8551 |
| Heavy Atoms | 29 |
| Complexity | 630.0 |
Chemical Identifiers
| CAS Number | 37241-33-1 |
|---|---|
| SMILES | CN(C)C(=O)SSC(=O)N(C)C.C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl |
| InChIKey | YPJGBWYLPQDHGF-UHFFFAOYSA-N |
Product Overview
Thioral (CAS 37241-33-1), with molecular formula C16H17Cl7N2O2S2 and molecular weight 577.86 g/mol. IUPAC: S-(dimethylcarbamoylsulfanyl) N,N-dimethylcarbamothioate;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene.
Chemical Property Profile of Thioral
Property Insights of Thioral
The XLogP value of 6.9725 indicates that Thioral is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 91.2 Ų falls within the moderate polarity range, balancing permeability and solubility for Thioral. Following Lipinski's Rule of Five, Thioral has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Thioral?
The CAS number of Thioral is 37241-33-1.
What is the molecular formula of Thioral?
The molecular formula of Thioral is C16H17Cl7N2O2S2.
What is the molecular weight of Thioral?
The molecular weight of Thioral is 577.86 g/mol.
Where can I buy Thioral?
You can request a quote for Thioral directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Thioral?
Yes, KEHONG BIO provides custom synthesis services for Thioral and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.