NCIStruc1_000879
TL;DR: NCIStruc1_000879 (CAS 69754-53-6) is a chemical compound with molecular formula C8H14N4S4 and molecular weight 294.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-2-methylsulfanyl-1,3-dithia-5,8-diazaspiro[3.4]octane
Also Known As: NCIStruc1_000879, NCIStruc2_000861, NCI60_002736, 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-2-methylsulfanyl-1,, 2-(4,5-dihydro-1H-imidazol-2-ylthio)-2-(methylthio)-1,3-dithia-5,8-diazaspiro[3.4]octane
| Molecular Formula | C8H14N4S4 |
|---|---|
| Molecular Weight | 294.01 g/mol |
| LogP | 1.2 |
| Topological Polar Surface Area | 150.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 3 |
| Exact Mass | 294.01013 |
| Heavy Atoms | 16 |
| Complexity | 307.0 |
Chemical Identifiers
| CAS Number | 69754-53-6 |
|---|---|
| SMILES | CSC1(SC2(S1)NCCN2)SC3=NCCN3 |
| InChIKey | XCQBEENDHMMMRU-UHFFFAOYSA-N |
Product Overview
NCIStruc1_000879 (CAS 69754-53-6), with molecular formula C8H14N4S4 and molecular weight 294.01 g/mol. IUPAC: 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-2-methylsulfanyl-1,3-dithia-5,8-diazaspiro[3.4]octane.
Chemical Property Profile of NCIStruc1_000879
Property Insights of NCIStruc1_000879
The XLogP value of 1.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for NCIStruc1_000879. The TPSA of 150.0 Ų indicates high polarity, suggesting NCIStruc1_000879 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, NCIStruc1_000879 has 3 hydrogen bond donor(s) and 7 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 NCIStruc1_000879?
The CAS number of NCIStruc1_000879 is 69754-53-6.
What is the molecular formula of NCIStruc1_000879?
The molecular formula of NCIStruc1_000879 is C8H14N4S4.
What is the molecular weight of NCIStruc1_000879?
The molecular weight of NCIStruc1_000879 is 294.01 g/mol.
Where can I buy NCIStruc1_000879?
You can request a quote for NCIStruc1_000879 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for NCIStruc1_000879?
Yes, KEHONG BIO provides custom synthesis services for NCIStruc1_000879 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.