(4-Isothiocyanatobutyl)benzene
TL;DR: (4-Isothiocyanatobutyl)benzene (CAS 62796-26-3) 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.
4-isothiocyanatobutylbenzene
Also Known As: 4-Phenylbutyl isothiocyanate, (4-isothiocyanatobutyl)benzene, 4-isothiocyanatobutylbenzene, 4-phenylbutylisothiocyanate, PBITC
| Molecular Formula | C11H13NS |
|---|---|
| Molecular Weight | 191.08 g/mol |
| LogP | 4.3 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 5 |
| Exact Mass | 191.07687 |
| Heavy Atoms | 13 |
| Complexity | 167.0 |
Chemical Identifiers
| CAS Number | 62796-26-3 |
|---|---|
| SMILES | C1=CC=C(C=C1)CCCCN=C=S |
| InChIKey | CCBQOLFAKKAMLD-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
(4-Isothiocyanatobutyl)benzene (CAS 62796-26-3), with molecular formula C11H13NS and molecular weight 191.08 g/mol. IUPAC: 4-isothiocyanatobutylbenzene.
Chemical Property Profile of (4-Isothiocyanatobutyl)benzene
Property Insights of (4-Isothiocyanatobutyl)benzene
The XLogP value of 4.3 indicates that (4-Isothiocyanatobutyl)benzene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 44.5 Ų, (4-Isothiocyanatobutyl)benzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, (4-Isothiocyanatobutyl)benzene 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-Isothiocyanatobutyl)benzene?
The CAS number of (4-Isothiocyanatobutyl)benzene is 62796-26-3.
What is the molecular formula of (4-Isothiocyanatobutyl)benzene?
The molecular formula of (4-Isothiocyanatobutyl)benzene is C11H13NS.
What is the molecular weight of (4-Isothiocyanatobutyl)benzene?
The molecular weight of (4-Isothiocyanatobutyl)benzene is 191.08 g/mol.
Where can I buy (4-Isothiocyanatobutyl)benzene?
You can request a quote for (4-Isothiocyanatobutyl)benzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (4-Isothiocyanatobutyl)benzene?
Yes, KEHONG BIO provides custom synthesis services for (4-Isothiocyanatobutyl)benzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.