Dibenzothioline
TL;DR: Dibenzothioline (CAS 59316-76-6) is a chemical compound with molecular formula C31H31N3O8S2 and molecular weight 637.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[6-[[2-(2-benzoylsulfanylpropanoylamino)acetyl]oxymethyl]-2-pyridinyl]methyl 2-(2-benzoylsulfanylpropanoylamino)acetate
Also Known As: Dibenzothioline, J2.425.340F, 2,6-(Dihydroxymethylpyridine)-bis(S-benzoylthio)propionylglycine, Glycine, N-(2-(benzoylthio)-1-oxopropyl)-, 2,6-pyridinediylbis(methylene) ester, [6-[[2-(2-benzoylsulfanylpropanoylamino)acetyl]oxymethyl]pyridin-2-yl]methyl 2-(2-benzoylsulfanylpropanoylamino)acetate
| Molecular Formula | C31H31N3O8S2 |
|---|---|
| Molecular Weight | 637.16 g/mol |
| LogP | 3.3246 |
| Topological Polar Surface Area | 157.83 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 14 |
| Exact Mass | 637.1553 |
| Heavy Atoms | 44 |
| Complexity | 1364.2596 |
Chemical Identifiers
| CAS Number | 59316-76-6 |
|---|---|
| SMILES | CC(C(=O)NCC(=O)OCC1=NC(=CC=C1)COC(=O)CNC(=O)C(C)SC(=O)C2=CC=CC=C2)SC(=O)C3=CC=CC=C3 |
Product Overview
Dibenzothioline (CAS 59316-76-6), with molecular formula C31H31N3O8S2 and molecular weight 637.16 g/mol. IUPAC: [6-[[2-(2-benzoylsulfanylpropanoylamino)acetyl]oxymethyl]-2-pyridinyl]methyl 2-(2-benzoylsulfanylpropanoylamino)acetate.
Chemical Property Profile of Dibenzothioline
Property Insights of Dibenzothioline
The XLogP value of 3.3246 indicates that Dibenzothioline is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 157.83 Ų indicates high polarity, suggesting Dibenzothioline may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Dibenzothioline has 2 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 Dibenzothioline?
The CAS number of Dibenzothioline is 59316-76-6.
What is the molecular formula of Dibenzothioline?
The molecular formula of Dibenzothioline is C31H31N3O8S2.
What is the molecular weight of Dibenzothioline?
The molecular weight of Dibenzothioline is 637.16 g/mol.
Where can I buy Dibenzothioline?
You can request a quote for Dibenzothioline directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Dibenzothioline?
Yes, KEHONG BIO provides custom synthesis services for Dibenzothioline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.