5-Phenylpentyl isothiocyanate
TL;DR: 5-Phenylpentyl isothiocyanate (CAS 133920-05-5) is a chemical compound with molecular formula C12H15NS and molecular weight 205.09251 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
5-isothiocyanatopentylbenzene
Also Known As: 5-Phenylpentyl isothiocyanate, 5-isothiocyanatopentylbenzene, (5-Isothiocyanatopentyl)Benzene, benzyl-butylisothiocyanate, Benzene, (5-isothiocyanatopentyl)-
Technical Specifications
| Molecular Formula | C12H15NS |
| Molecular Weight | 205.09251 g/mol |
| XLogP | 4.8 |
| Topological Polar Surface Area (TPSA) | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 6 |
| Exact Mass | 205.09251 Da |
| Heavy Atoms | 14 |
| Complexity | 179.0 |
| SMILES | C1=CC=C(C=C1)CCCCCN=C=S |
| InChIKey | XTHYKVRNGUYFOS-UHFFFAOYSA-N |
Chemical Property Profile of 5-Phenylpentyl isothiocyanate
Property Insights of 5-Phenylpentyl isothiocyanate
The XLogP value of 4.8 indicates that 5-Phenylpentyl isothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 44.5 Ų, 5-Phenylpentyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 5-Phenylpentyl isothiocyanate 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
What is the CAS number of 5-Phenylpentyl isothiocyanate?
The CAS number of 5-Phenylpentyl isothiocyanate is 133920-05-5.
What is the molecular formula of 5-Phenylpentyl isothiocyanate?
The molecular formula of 5-Phenylpentyl isothiocyanate is C12H15NS.
What is the molecular weight of 5-Phenylpentyl isothiocyanate?
The molecular weight of 5-Phenylpentyl isothiocyanate is 205.09251 g/mol.
Where can I buy 5-Phenylpentyl isothiocyanate?
You can request a quote for 5-Phenylpentyl isothiocyanate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 5-Phenylpentyl isothiocyanate?
Yes, CoreyChem provides custom synthesis services for 5-Phenylpentyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.