2-Isopropylphenyl isothiocyanate
TL;DR: 2-Isopropylphenyl isothiocyanate (CAS 36176-31-5) 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-2-propan-2-ylbenzene
Also Known As: 2-Isopropylphenyl isothiocyanate, 2-Isopropylphenylisothiocyanate, 1-Isopropyl-2-isothiocyanatobenzene, 1-isothiocyanato-2-(propan-2-yl)benzene, 1-isothiocyanato-2-propan-2-ylbenzene
| Molecular Formula | C10H11NS |
|---|---|
| Molecular Weight | 177.06 g/mol |
| LogP | 4.4 |
| 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 | 182.0 |
Chemical Identifiers
| CAS Number | 36176-31-5 |
|---|---|
| SMILES | CC(C)C1=CC=CC=C1N=C=S |
| InChIKey | QQOOMDSEMQHMIR-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Isopropylphenyl isothiocyanate (CAS 36176-31-5), with molecular formula C10H11NS and molecular weight 177.06 g/mol. IUPAC: 1-isothiocyanato-2-propan-2-ylbenzene.
Chemical Property Profile of 2-Isopropylphenyl isothiocyanate
Property Insights of 2-Isopropylphenyl isothiocyanate
The XLogP value of 4.4 indicates that 2-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, 2-Isopropylphenyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-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 2-Isopropylphenyl isothiocyanate?
The CAS number of 2-Isopropylphenyl isothiocyanate is 36176-31-5.
What is the molecular formula of 2-Isopropylphenyl isothiocyanate?
The molecular formula of 2-Isopropylphenyl isothiocyanate is C10H11NS.
What is the molecular weight of 2-Isopropylphenyl isothiocyanate?
The molecular weight of 2-Isopropylphenyl isothiocyanate is 177.06 g/mol.
Where can I buy 2-Isopropylphenyl isothiocyanate?
You can request a quote for 2-Isopropylphenyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Isopropylphenyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 2-Isopropylphenyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.