4-n-Butyl-2-methylphenyl isothiocyanate
TL;DR: 4-n-Butyl-2-methylphenyl isothiocyanate (CAS 175205-37-5) 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.
4-butyl-1-isothiocyanato-2-methylbenzene
Also Known As: 4-n-Butyl-2-methylphenyl isothiocyanate, 4-butyl-1-isothiocyanato-2-methylbenzene, p-n-Butyl-o-tolyl isothiocyanate, 4-butyl-2-methylbenzenisothiocyanate, 4-n-butyl-2-methylphenylisothiocyanate
| Molecular Formula | C12H15NS |
|---|---|
| Molecular Weight | 205.09 g/mol |
| LogP | 4.07192 |
| Topological Polar Surface Area | 12.36 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 205.09251 |
| Heavy Atoms | 14 |
| Complexity | 351.33942 |
Chemical Identifiers
| CAS Number | 175205-37-5 |
|---|---|
| SMILES | CCCCC1=CC(=C(C=C1)N=C=S)C |
Product Overview
4-n-Butyl-2-methylphenyl isothiocyanate (CAS 175205-37-5), with molecular formula C12H15NS and molecular weight 205.09 g/mol. IUPAC: 4-butyl-1-isothiocyanato-2-methylbenzene.
Chemical Property Profile of 4-n-Butyl-2-methylphenyl isothiocyanate
Property Insights of 4-n-Butyl-2-methylphenyl isothiocyanate
The XLogP value of 4.07192 indicates that 4-n-Butyl-2-methylphenyl isothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 12.36 Ų, 4-n-Butyl-2-methylphenyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-n-Butyl-2-methylphenyl 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
Frequently Asked Questions
What is the CAS number of 4-n-Butyl-2-methylphenyl isothiocyanate?
The CAS number of 4-n-Butyl-2-methylphenyl isothiocyanate is 175205-37-5.
What is the molecular formula of 4-n-Butyl-2-methylphenyl isothiocyanate?
The molecular formula of 4-n-Butyl-2-methylphenyl isothiocyanate is C12H15NS.
What is the molecular weight of 4-n-Butyl-2-methylphenyl isothiocyanate?
The molecular weight of 4-n-Butyl-2-methylphenyl isothiocyanate is 205.09 g/mol.
Where can I buy 4-n-Butyl-2-methylphenyl isothiocyanate?
You can request a quote for 4-n-Butyl-2-methylphenyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-n-Butyl-2-methylphenyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 4-n-Butyl-2-methylphenyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.