1-Butyl-4-isothiocyanatobenzene
TL;DR: 1-Butyl-4-isothiocyanatobenzene (CAS 23165-44-8) is a chemical compound with molecular formula C11H13NS and molecular weight 191.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-butyl-4-isothiocyanatobenzene
Also Known As: 4-Butylphenyl isothiocyanate, 1-Butyl-4-isothiocyanatobenzene, 4-N-Butylphenyl Isothiocyanate, 4-Butylphenylisothiocyanate, Benzene, 1-butyl-4-isothiocyanato-
| Molecular Formula | C11H13NS |
|---|---|
| Molecular Weight | 191.08 g/mol |
| LogP | 5.4 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 191.07687 |
| Heavy Atoms | 13 |
| Complexity | 177.0 |
Chemical Identifiers
| CAS Number | 23165-44-8 |
|---|---|
| SMILES | CCCCC1=CC=C(C=C1)N=C=S |
| InChIKey | PXVPXJHMTUKENZ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-Butyl-4-isothiocyanatobenzene (CAS 23165-44-8), with molecular formula C11H13NS and molecular weight 191.08 g/mol. IUPAC: 1-butyl-4-isothiocyanatobenzene.
Chemical Property Profile of 1-Butyl-4-isothiocyanatobenzene
Property Insights of 1-Butyl-4-isothiocyanatobenzene
The XLogP value of 5.4 indicates that 1-Butyl-4-isothiocyanatobenzene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 44.5 Ų, 1-Butyl-4-isothiocyanatobenzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Butyl-4-isothiocyanatobenzene has 0 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 1-Butyl-4-isothiocyanatobenzene?
The CAS number of 1-Butyl-4-isothiocyanatobenzene is 23165-44-8.
What is the molecular formula of 1-Butyl-4-isothiocyanatobenzene?
The molecular formula of 1-Butyl-4-isothiocyanatobenzene is C11H13NS.
What is the molecular weight of 1-Butyl-4-isothiocyanatobenzene?
The molecular weight of 1-Butyl-4-isothiocyanatobenzene is 191.08 g/mol.
Where can I buy 1-Butyl-4-isothiocyanatobenzene?
You can request a quote for 1-Butyl-4-isothiocyanatobenzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Butyl-4-isothiocyanatobenzene?
Yes, KEHONG BIO provides custom synthesis services for 1-Butyl-4-isothiocyanatobenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.