Thioindigo Black
TL;DR: Thioindigo Black (CAS 3687-67-0) is a chemical compound with molecular formula C20H9BrClNO2S and molecular weight 440.92 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-bromo-2-(9-chloro-3-hydroxybenzo[g][1]benzothiol-2-yl)indol-3-one
Also Known As: Thioindigo Black, Vat Black 1, Helanthrene Black BL, Tina Grey BL, Solanthrene Grey BL
| Molecular Formula | C20H9BrClNO2S |
|---|---|
| Molecular Weight | 440.92 g/mol |
| LogP | 6.2 |
| Topological Polar Surface Area | 77.9 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 440.92258 |
| Heavy Atoms | 26 |
| Complexity | 631.0 |
Chemical Identifiers
| CAS Number | 3687-67-0 |
|---|---|
| SMILES | C1=CC2=C(C(=C1)Cl)C3=C(C=C2)C(=C(S3)C4=NC5=C(C4=O)C=C(C=C5)Br)O |
| InChIKey | WRSWXNQFTKCPHT-UHFFFAOYSA-N |
Product Overview
Thioindigo Black (CAS 3687-67-0), with molecular formula C20H9BrClNO2S and molecular weight 440.92 g/mol. IUPAC: 5-bromo-2-(9-chloro-3-hydroxybenzo[g][1]benzothiol-2-yl)indol-3-one.
Chemical Property Profile of Thioindigo Black
Property Insights of Thioindigo Black
The XLogP value of 6.2 indicates that Thioindigo Black is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 77.9 Ų falls within the moderate polarity range, balancing permeability and solubility for Thioindigo Black. Following Lipinski's Rule of Five, Thioindigo Black has 1 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 Thioindigo Black?
The CAS number of Thioindigo Black is 3687-67-0.
What is the molecular formula of Thioindigo Black?
The molecular formula of Thioindigo Black is C20H9BrClNO2S.
What is the molecular weight of Thioindigo Black?
The molecular weight of Thioindigo Black is 440.92 g/mol.
Where can I buy Thioindigo Black?
You can request a quote for Thioindigo Black directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Thioindigo Black?
Yes, KEHONG BIO provides custom synthesis services for Thioindigo Black and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.