Propyl Isothiocyanate
TL;DR: Propyl Isothiocyanate (CAS 628-30-8) is a chemical compound with molecular formula C4H7NS and molecular weight 101.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-isothiocyanatopropane
Also Known As: Propyl isothiocyanate, 1-Isothiocyanatopropane, propylisothiocyanate, Propane, 1-isothiocyanato-, n-Propyl isothiocyanate
| Molecular Formula | C4H7NS |
|---|---|
| Molecular Weight | 101.03 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 101.02992 |
| Heavy Atoms | 6 |
| Complexity | 63.0 |
Chemical Identifiers
| CAS Number | 628-30-8 |
|---|---|
| SMILES | CCCN=C=S |
| InChIKey | KKASGUHLXWAKEZ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 17 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Propyl Isothiocyanate (CAS 628-30-8), with molecular formula C4H7NS and molecular weight 101.03 g/mol. IUPAC: 1-isothiocyanatopropane.
Chemical Property Profile of Propyl Isothiocyanate
Property Insights of Propyl Isothiocyanate
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Propyl Isothiocyanate. With a topological polar surface area (TPSA) of 44.5 Ų, Propyl Isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Propyl 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 Propyl Isothiocyanate?
The CAS number of Propyl Isothiocyanate is 628-30-8.
What is the molecular formula of Propyl Isothiocyanate?
The molecular formula of Propyl Isothiocyanate is C4H7NS.
What is the molecular weight of Propyl Isothiocyanate?
The molecular weight of Propyl Isothiocyanate is 101.03 g/mol.
Where can I buy Propyl Isothiocyanate?
You can request a quote for Propyl Isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Propyl Isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for Propyl Isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.