异硫氰酸异丙酯
TL;DR: 异硫氰酸异丙酯 (CAS 2253-73-8) 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.
异硫氰酸异丙酯
2-isothiocyanatopropane
Also Known As: Isopropyl isothiocyanate, 2-Isothiocyanatopropane, isopropylisothiocyanate, Putranjivine, ipncs
| Molecular Formula | C4H7NS |
|---|---|
| Molecular Weight | 101.03 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 101.02992 |
| Heavy Atoms | 6 |
| Complexity | 71.0 |
| Density | 0.947-0.955 |
| Solubility | Very slightly soluble in water; freely soluble in ether |
| Refractive Index | 1.489-1.497 |
Chemical Identifiers
| CAS Number | 2253-73-8 |
|---|---|
| SMILES | CC(C)N=C=S |
| InChIKey | VHBFEIBMZHEWSX-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 14 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
异硫氰酸异丙酯 (CAS 2253-73-8), with molecular formula C4H7NS and molecular weight 101.03 g/mol. IUPAC: 2-isothiocyanatopropane.
Chemical Property Profile of 异硫氰酸异丙酯
Property Insights of 异硫氰酸异丙酯
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 异硫氰酸异丙酯. With a topological polar surface area (TPSA) of 44.5 Ų, 异硫氰酸异丙酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 异硫氰酸异丙酯 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 异硫氰酸异丙酯?
The CAS number of 异硫氰酸异丙酯 is 2253-73-8.
What is the molecular formula of 异硫氰酸异丙酯?
The molecular formula of 异硫氰酸异丙酯 is C4H7NS.
What is the molecular weight of 异硫氰酸异丙酯?
The molecular weight of 异硫氰酸异丙酯 is 101.03 g/mol.
Where can I buy 异硫氰酸异丙酯?
You can request a quote for 异硫氰酸异丙酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 异硫氰酸异丙酯?
Yes, KEHONG BIO provides custom synthesis services for 异硫氰酸异丙酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.