4-Isopropylphenyl isothiocyanate
TL;DR: 4-Isopropylphenyl isothiocyanate (CAS 89007-45-4) is a chemical compound with molecular formula C10H11NS and molecular weight 177.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-isothiocyanato-4-propan-2-ylbenzene
Also Known As: 4-Isopropylphenyl isothiocyanate, 1-Isopropyl-4-isothiocyanatobenzene, 4-Isopropylphenylisothiocyanate, 1-isothiocyanato-4-propan-2-ylbenzene, 4-iso-propylphenyl isothiocyanate
| Molecular Formula | C10H11NS |
|---|---|
| Molecular Weight | 177.06 g/mol |
| LogP | 4.7 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 177.06122 |
| Heavy Atoms | 12 |
| Complexity | 174.0 |
Chemical Identifiers
| CAS Number | 89007-45-4 |
|---|---|
| SMILES | CC(C)C1=CC=C(C=C1)N=C=S |
| InChIKey | SNWJJTIJIDXIHL-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 8 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Isopropylphenyl isothiocyanate (CAS 89007-45-4), with molecular formula C10H11NS and molecular weight 177.06 g/mol. IUPAC: 1-isothiocyanato-4-propan-2-ylbenzene.
Chemical Property Profile of 4-Isopropylphenyl isothiocyanate
Property Insights of 4-Isopropylphenyl isothiocyanate
The XLogP value of 4.7 indicates that 4-Isopropylphenyl 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, 4-Isopropylphenyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Isopropylphenyl 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-Isopropylphenyl isothiocyanate?
The CAS number of 4-Isopropylphenyl isothiocyanate is 89007-45-4.
What is the molecular formula of 4-Isopropylphenyl isothiocyanate?
The molecular formula of 4-Isopropylphenyl isothiocyanate is C10H11NS.
What is the molecular weight of 4-Isopropylphenyl isothiocyanate?
The molecular weight of 4-Isopropylphenyl isothiocyanate is 177.06 g/mol.
Where can I buy 4-Isopropylphenyl isothiocyanate?
You can request a quote for 4-Isopropylphenyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Isopropylphenyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 4-Isopropylphenyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.