2-Methyl-5-phenyl-6a-thiathiophthene
TL;DR: 2-Methyl-5-phenyl-6a-thiathiophthene (CAS 1016-98-4) is a chemical compound with molecular formula C12H10S3 and molecular weight 249.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-methyl-7-phenyl-1λ4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene
Also Known As: 2-Methyl-5-phenyl-6a-thiathiophthene, 7-methyl-3-phenyl-1, AO-840/42717898, 2-methyl-5-phenyl-7lambda~4~-[1,2]dithiolo[1,5-b][1,2]dithiole, 3-methyl-7-phenyl-1lambda4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene
| Molecular Formula | C12H10S3 |
|---|---|
| Molecular Weight | 249.99 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 69.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 249.99446 |
| Heavy Atoms | 15 |
| Complexity | 370.0 |
Chemical Identifiers
| CAS Number | 1016-98-4 |
|---|---|
| SMILES | CC1=CC2=S(S1)SC(=C2)C3=CC=CC=C3 |
| InChIKey | PLHURWKLVJJSMF-UHFFFAOYSA-N |
Product Overview
2-Methyl-5-phenyl-6a-thiathiophthene (CAS 1016-98-4), with molecular formula C12H10S3 and molecular weight 249.99 g/mol. IUPAC: 3-methyl-7-phenyl-1λ4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene.
Chemical Property Profile of 2-Methyl-5-phenyl-6a-thiathiophthene
Property Insights of 2-Methyl-5-phenyl-6a-thiathiophthene
The XLogP value of 3.3 indicates that 2-Methyl-5-phenyl-6a-thiathiophthene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 69.8 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Methyl-5-phenyl-6a-thiathiophthene. Following Lipinski's Rule of Five, 2-Methyl-5-phenyl-6a-thiathiophthene 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 2-Methyl-5-phenyl-6a-thiathiophthene?
The CAS number of 2-Methyl-5-phenyl-6a-thiathiophthene is 1016-98-4.
What is the molecular formula of 2-Methyl-5-phenyl-6a-thiathiophthene?
The molecular formula of 2-Methyl-5-phenyl-6a-thiathiophthene is C12H10S3.
What is the molecular weight of 2-Methyl-5-phenyl-6a-thiathiophthene?
The molecular weight of 2-Methyl-5-phenyl-6a-thiathiophthene is 249.99 g/mol.
Where can I buy 2-Methyl-5-phenyl-6a-thiathiophthene?
You can request a quote for 2-Methyl-5-phenyl-6a-thiathiophthene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Methyl-5-phenyl-6a-thiathiophthene?
Yes, KEHONG BIO provides custom synthesis services for 2-Methyl-5-phenyl-6a-thiathiophthene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.