1,6-Dithiabenz(3,4)estra-3,5(10),8,14-tetraen-17-one
TL;DR: 1,6-Dithiabenz(3,4)estra-3,5(10),8,14-tetraen-17-one (CAS 87303-94-4) is a chemical compound with molecular formula C20H18OS2 and molecular weight 338.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(5S)-5-methyl-12,21-dithiapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),8,14,16,18-hexaen-6-one
Also Known As: 1,6-Deto, 1,6-Dithiabenz(3,4)estra-3,5(10),8,14-tetraen-17-one, 1,6-dithiabenz<3,4>estra-3,5(10),8,14-tetraen-17-one, (5S)-5-methyl-12,21-dithiapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),8,14,16,18-hexaen-6-one, (3aS)-3a-Methyl-2,3a,4,5,7,13-hexahydro-3H-indeno[5',4':4,5]thiopyrano[3,2-c][2]benzothiopyran-3-one
| Molecular Formula | C20H18OS2 |
|---|---|
| Molecular Weight | 338.08 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 67.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 338.0799 |
| Heavy Atoms | 23 |
| Complexity | 684.0 |
Chemical Identifiers
| CAS Number | 87303-94-4 |
|---|---|
| SMILES | C[C@]12CCC3=C(C1=CCC2=O)CSC4=C3SCC5=CC=CC=C54 |
| InChIKey | WAPGFRWUVYAQOC-FQEVSTJZSA-N |
Product Overview
1,6-Dithiabenz(3,4)estra-3,5(10),8,14-tetraen-17-one (CAS 87303-94-4), with molecular formula C20H18OS2 and molecular weight 338.08 g/mol. IUPAC: (5S)-5-methyl-12,21-dithiapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),8,14,16,18-hexaen-6-one.
Chemical Property Profile of 1,6-Dithiabenz(3,4)estra-3,5(10),8,14-tetraen-17-one
Property Insights of 1,6-Dithiabenz(3,4)estra-3,5(10),8,14-tetraen-17-one
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,6-Dithiabenz(3,4)estra-3,5(10),8,14-tetraen-17-one. The TPSA of 67.7 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,6-Dithiabenz(3,4)estra-3,5(10),8,14-tetraen-17-one. Following Lipinski's Rule of Five, 1,6-Dithiabenz(3,4)estra-3,5(10),8,14-tetraen-17-one has 0 hydrogen bond donor(s) and 3 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 1,6-Dithiabenz(3,4)estra-3,5(10),8,14-tetraen-17-one?
The CAS number of 1,6-Dithiabenz(3,4)estra-3,5(10),8,14-tetraen-17-one is 87303-94-4.
What is the molecular formula of 1,6-Dithiabenz(3,4)estra-3,5(10),8,14-tetraen-17-one?
The molecular formula of 1,6-Dithiabenz(3,4)estra-3,5(10),8,14-tetraen-17-one is C20H18OS2.
What is the molecular weight of 1,6-Dithiabenz(3,4)estra-3,5(10),8,14-tetraen-17-one?
The molecular weight of 1,6-Dithiabenz(3,4)estra-3,5(10),8,14-tetraen-17-one is 338.08 g/mol.
Where can I buy 1,6-Dithiabenz(3,4)estra-3,5(10),8,14-tetraen-17-one?
You can request a quote for 1,6-Dithiabenz(3,4)estra-3,5(10),8,14-tetraen-17-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,6-Dithiabenz(3,4)estra-3,5(10),8,14-tetraen-17-one?
Yes, KEHONG BIO provides custom synthesis services for 1,6-Dithiabenz(3,4)estra-3,5(10),8,14-tetraen-17-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.