Cyclopropyl isothiocyanate
TL;DR: Cyclopropyl isothiocyanate (CAS 56601-42-4) is a chemical compound with molecular formula C4H5NS and molecular weight 99.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
isothiocyanatocyclopropane
Also Known As: Cyclopropyl isothiocyanate, Isothiocyanatocyclopropane, Methylbutyrate, Cyclopropane, isothiocyanato-, Cyclopropylisothiocyanate
| Molecular Formula | C4H5NS |
|---|---|
| Molecular Weight | 99.01 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 99.01427 |
| Heavy Atoms | 6 |
| Complexity | 89.0 |
Chemical Identifiers
| CAS Number | 56601-42-4 |
|---|---|
| SMILES | C1CC1N=C=S |
| InChIKey | JGFBQFKZKSSODQ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Cyclopropyl isothiocyanate (CAS 56601-42-4), with molecular formula C4H5NS and molecular weight 99.01 g/mol. IUPAC: isothiocyanatocyclopropane.
Chemical Property Profile of Cyclopropyl isothiocyanate
Property Insights of Cyclopropyl isothiocyanate
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Cyclopropyl isothiocyanate. With a topological polar surface area (TPSA) of 44.5 Ų, Cyclopropyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Cyclopropyl 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 Cyclopropyl isothiocyanate?
The CAS number of Cyclopropyl isothiocyanate is 56601-42-4.
What is the molecular formula of Cyclopropyl isothiocyanate?
The molecular formula of Cyclopropyl isothiocyanate is C4H5NS.
What is the molecular weight of Cyclopropyl isothiocyanate?
The molecular weight of Cyclopropyl isothiocyanate is 99.01 g/mol.
Where can I buy Cyclopropyl isothiocyanate?
You can request a quote for Cyclopropyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Cyclopropyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for Cyclopropyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.