6-Phenylhexyl Isothiocyanate
TL;DR: 6-Phenylhexyl Isothiocyanate (CAS 133920-06-6) is a chemical compound with molecular formula C13H17NS and molecular weight 219.10817 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
6-isothiocyanatohexylbenzene
Also Known As: 6-Phenylhexyl isothiocyanate, Phenylhexyl isothiocyanate, (6-Isothiocyanatohexyl)benzene, 6-isothiocyanatohexylbenzene, phenylhexylisothiocyanate
Application Areas
Top 5 of 4 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C13H17NS |
| Molecular Weight | 219.10817 g/mol |
| XLogP | 5.4 |
| Topological Polar Surface Area (TPSA) | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 7 |
| Exact Mass | 219.10817 Da |
| Heavy Atoms | 15 |
| Complexity | 191.0 |
| SMILES | C1=CC=C(C=C1)CCCCCCN=C=S |
| InChIKey | VJNWEQGIPZMBMA-UHFFFAOYSA-N |
Chemical Property Profile of 6-Phenylhexyl Isothiocyanate
Property Insights of 6-Phenylhexyl Isothiocyanate
The XLogP value of 5.4 indicates that 6-Phenylhexyl 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, 6-Phenylhexyl Isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 6-Phenylhexyl Isothiocyanate has 0 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of 6-Phenylhexyl Isothiocyanate?
The CAS number of 6-Phenylhexyl Isothiocyanate is 133920-06-6.
What is the molecular formula of 6-Phenylhexyl Isothiocyanate?
The molecular formula of 6-Phenylhexyl Isothiocyanate is C13H17NS.
What is the molecular weight of 6-Phenylhexyl Isothiocyanate?
The molecular weight of 6-Phenylhexyl Isothiocyanate is 219.10817 g/mol.
Where can I buy 6-Phenylhexyl Isothiocyanate?
You can request a quote for 6-Phenylhexyl Isothiocyanate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 6-Phenylhexyl Isothiocyanate?
Yes, CoreyChem provides custom synthesis services for 6-Phenylhexyl Isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.