Benzothiazole, 3a,4,5,6,7,7a-hexahydro-2-phenyl-, cis-
TL;DR: Benzothiazole, 3a,4,5,6,7,7a-hexahydro-2-phenyl-, cis- (CAS 77469-29-5) is a chemical compound with molecular formula C13H15NS and molecular weight 217.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3aR,7aS)-2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole
Also Known As: Benzothiazole, 3a,4,5,6,7,7a-hexahydro-2-phenyl-, cis-, cis-3a,4,5,6,7,7a-Hexahydro-2-phenylbenzothiazole, (3aR,7aS)-2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole, RefChem:328211
| Molecular Formula | C13H15NS |
|---|---|
| Molecular Weight | 217.09 g/mol |
| LogP | 3.4912 |
| Topological Polar Surface Area | 12.36 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 217.09251 |
| Heavy Atoms | 15 |
| Complexity | 371.38217 |
Chemical Identifiers
| CAS Number | 77469-29-5 |
|---|---|
| SMILES | C1CC[C@H]2[C@@H](C1)N=C(S2)C3=CC=CC=C3 |
Product Overview
Benzothiazole, 3a,4,5,6,7,7a-hexahydro-2-phenyl-, cis- (CAS 77469-29-5), with molecular formula C13H15NS and molecular weight 217.09 g/mol. IUPAC: (3aR,7aS)-2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole.
Chemical Property Profile of Benzothiazole, 3a,4,5,6,7,7a-hexahydro-2-phenyl-, cis-
Property Insights of Benzothiazole, 3a,4,5,6,7,7a-hexahydro-2-phenyl-, cis-
The XLogP value of 3.4912 indicates that Benzothiazole, 3a,4,5,6,7,7a-hexahydro-2-phenyl-, cis- is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 12.36 Ų, Benzothiazole, 3a,4,5,6,7,7a-hexahydro-2-phenyl-, cis- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzothiazole, 3a,4,5,6,7,7a-hexahydro-2-phenyl-, cis- has 0 hydrogen bond donor(s) and 2 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 Benzothiazole, 3a,4,5,6,7,7a-hexahydro-2-phenyl-, cis-?
The CAS number of Benzothiazole, 3a,4,5,6,7,7a-hexahydro-2-phenyl-, cis- is 77469-29-5.
What is the molecular formula of Benzothiazole, 3a,4,5,6,7,7a-hexahydro-2-phenyl-, cis-?
The molecular formula of Benzothiazole, 3a,4,5,6,7,7a-hexahydro-2-phenyl-, cis- is C13H15NS.
What is the molecular weight of Benzothiazole, 3a,4,5,6,7,7a-hexahydro-2-phenyl-, cis-?
The molecular weight of Benzothiazole, 3a,4,5,6,7,7a-hexahydro-2-phenyl-, cis- is 217.09 g/mol.
Where can I buy Benzothiazole, 3a,4,5,6,7,7a-hexahydro-2-phenyl-, cis-?
You can request a quote for Benzothiazole, 3a,4,5,6,7,7a-hexahydro-2-phenyl-, cis- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzothiazole, 3a,4,5,6,7,7a-hexahydro-2-phenyl-, cis-?
Yes, KEHONG BIO provides custom synthesis services for Benzothiazole, 3a,4,5,6,7,7a-hexahydro-2-phenyl-, cis- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.