CI 986
TL;DR: CI 986 (CAS 130116-16-4) is a chemical compound with molecular formula C21H35N3O2S2 and molecular weight 425.22 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2,6-ditert-butyl-4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenolate;2-hydroxyethyl(trimethyl)azanium
Also Known As: CI 986, 5P-531S, 5-(3,5-Bis(1,1-dimethylethyl)-4-(hydroxyphenyl))-1,3,4-thiadiazole-2(3H)-thione choline salt, 5-(3,5-Di-tert-butyl-4-hydroxyphenyl)-1,3,4-thiadiazole-2(3H)-thione, Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, salt with 5-(3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)-1,3,4-thiadiazole-2(3H)-thione (1:1)
| Molecular Formula | C21H35N3O2S2 |
|---|---|
| Molecular Weight | 425.22 g/mol |
| LogP | 4.22119 |
| Topological Polar Surface Area | 71.97 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 425.21707 |
| Heavy Atoms | 28 |
| Complexity | 799.7965 |
Chemical Identifiers
| CAS Number | 130116-16-4 |
|---|---|
| SMILES | CC(C)(C)C1=CC(=CC(=C1[O-])C(C)(C)C)C2=NNC(=S)S2.C[N+](C)(C)CCO |
Product Overview
CI 986 (CAS 130116-16-4), with molecular formula C21H35N3O2S2 and molecular weight 425.22 g/mol. IUPAC: 2,6-ditert-butyl-4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenolate;2-hydroxyethyl(trimethyl)azanium.
Chemical Property Profile of CI 986
Property Insights of CI 986
The XLogP value of 4.22119 indicates that CI 986 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 71.97 Ų falls within the moderate polarity range, balancing permeability and solubility for CI 986. Following Lipinski's Rule of Five, CI 986 has 2 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 CI 986?
The CAS number of CI 986 is 130116-16-4.
What is the molecular formula of CI 986?
The molecular formula of CI 986 is C21H35N3O2S2.
What is the molecular weight of CI 986?
The molecular weight of CI 986 is 425.22 g/mol.
Where can I buy CI 986?
You can request a quote for CI 986 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for CI 986?
Yes, KEHONG BIO provides custom synthesis services for CI 986 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.