(1-Phenylcyclopropyl)methyl isothiocyanate
TL;DR: (1-Phenylcyclopropyl)methyl isothiocyanate (CAS 75180-41-5) is a chemical compound with molecular formula C11H11NS and molecular weight 189.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[1-(isothiocyanatomethyl)cyclopropyl]benzene
Also Known As: methylisothiocyanate, (1-Phenylcyclopropyl)methyl isothiocyanate, EINECS 278-095-5, [1-(isothiocyanatomethyl)cyclopropyl]benzene, (1-(Isothiocyanatomethyl)cyclopropyl)benzene
| Molecular Formula | C11H11NS |
|---|---|
| Molecular Weight | 189.06 g/mol |
| LogP | 2.821 |
| Topological Polar Surface Area | 12.36 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 189.06122 |
| Heavy Atoms | 13 |
| Complexity | 334.36774 |
Chemical Identifiers
| CAS Number | 75180-41-5 |
|---|---|
| SMILES | C1CC1(CN=C=S)C2=CC=CC=C2 |
Product Overview
(1-Phenylcyclopropyl)methyl isothiocyanate (CAS 75180-41-5), with molecular formula C11H11NS and molecular weight 189.06 g/mol. IUPAC: [1-(isothiocyanatomethyl)cyclopropyl]benzene.
Chemical Property Profile of (1-Phenylcyclopropyl)methyl isothiocyanate
Property Insights of (1-Phenylcyclopropyl)methyl isothiocyanate
The XLogP value of 2.821 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (1-Phenylcyclopropyl)methyl isothiocyanate. With a topological polar surface area (TPSA) of 12.36 Ų, (1-Phenylcyclopropyl)methyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, (1-Phenylcyclopropyl)methyl 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 (1-Phenylcyclopropyl)methyl isothiocyanate?
The CAS number of (1-Phenylcyclopropyl)methyl isothiocyanate is 75180-41-5.
What is the molecular formula of (1-Phenylcyclopropyl)methyl isothiocyanate?
The molecular formula of (1-Phenylcyclopropyl)methyl isothiocyanate is C11H11NS.
What is the molecular weight of (1-Phenylcyclopropyl)methyl isothiocyanate?
The molecular weight of (1-Phenylcyclopropyl)methyl isothiocyanate is 189.06 g/mol.
Where can I buy (1-Phenylcyclopropyl)methyl isothiocyanate?
You can request a quote for (1-Phenylcyclopropyl)methyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (1-Phenylcyclopropyl)methyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for (1-Phenylcyclopropyl)methyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.