2,2-Pentamethylenebenzothiazoline
TL;DR: 2,2-Pentamethylenebenzothiazoline (CAS 182-53-6) is a chemical compound with molecular formula C12H15NS and molecular weight 205.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
spiro[3H-1,3-benzothiazole-2,1'-cyclohexane]
Also Known As: 3H-spiro[1,3-benzothiazole-2,1'-cyclohexane], 3H-Spiro[benzo[d]thiazole-2,1'-cyclohexane], spirobenzothiazolecyclohexane, 2,2-Pentamethylenbenzothiazolin, C123CCCCC1.N2c4ccccc4S3
| Molecular Formula | C12H15NS |
|---|---|
| Molecular Weight | 205.09 g/mol |
| LogP | 3.9 |
| Topological Polar Surface Area | 37.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 205.09251 |
| Heavy Atoms | 14 |
| Complexity | 210.0 |
Chemical Identifiers
| CAS Number | 182-53-6 |
|---|---|
| SMILES | C1CCC2(CC1)NC3=CC=CC=C3S2 |
| InChIKey | KFQBMGYBVHJESL-UHFFFAOYSA-N |
Product Overview
2,2-Pentamethylenebenzothiazoline (CAS 182-53-6), with molecular formula C12H15NS and molecular weight 205.09 g/mol. IUPAC: spiro[3H-1,3-benzothiazole-2,1'-cyclohexane].
Chemical Property Profile of 2,2-Pentamethylenebenzothiazoline
Property Insights of 2,2-Pentamethylenebenzothiazoline
The XLogP value of 3.9 indicates that 2,2-Pentamethylenebenzothiazoline is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 37.3 Ų, 2,2-Pentamethylenebenzothiazoline exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2,2-Pentamethylenebenzothiazoline has 1 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 2,2-Pentamethylenebenzothiazoline?
The CAS number of 2,2-Pentamethylenebenzothiazoline is 182-53-6.
What is the molecular formula of 2,2-Pentamethylenebenzothiazoline?
The molecular formula of 2,2-Pentamethylenebenzothiazoline is C12H15NS.
What is the molecular weight of 2,2-Pentamethylenebenzothiazoline?
The molecular weight of 2,2-Pentamethylenebenzothiazoline is 205.09 g/mol.
Where can I buy 2,2-Pentamethylenebenzothiazoline?
You can request a quote for 2,2-Pentamethylenebenzothiazoline directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2,2-Pentamethylenebenzothiazoline?
Yes, KEHONG BIO provides custom synthesis services for 2,2-Pentamethylenebenzothiazoline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.