异硫氰酸2-氰乙酯
TL;DR: 异硫氰酸2-氰乙酯 (CAS 18967-32-3) is a chemical compound with molecular formula C4H4N2S and molecular weight 112.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
异硫氰酸2-氰乙酯
3-isothiocyanatopropanenitrile
Also Known As: 3-isothiocyanatopropanenitrile, 2-Cyanoethyl isothiocyanate, Propanenitrile, 3-isothiocyanato-, 1-isothiocyanatopropyl nitrile, ISOTHIOCYANIC ACID, 2-CYANOETHYL ESTER
| Molecular Formula | C4H4N2S |
|---|---|
| Molecular Weight | 112.01 g/mol |
| LogP | 1.3 |
| Topological Polar Surface Area | 68.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 112.00952 |
| Heavy Atoms | 7 |
| Complexity | 126.0 |
Chemical Identifiers
| CAS Number | 18967-32-3 |
|---|---|
| SMILES | C(CN=C=S)C#N |
| InChIKey | NLXGQEJKDMXLBG-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
异硫氰酸2-氰乙酯 (CAS 18967-32-3), with molecular formula C4H4N2S and molecular weight 112.01 g/mol. IUPAC: 3-isothiocyanatopropanenitrile.
Chemical Property Profile of 异硫氰酸2-氰乙酯
Property Insights of 异硫氰酸2-氰乙酯
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 异硫氰酸2-氰乙酯. The TPSA of 68.2 Ų falls within the moderate polarity range, balancing permeability and solubility for 异硫氰酸2-氰乙酯. Following Lipinski's Rule of Five, 异硫氰酸2-氰乙酯 has 0 hydrogen bond donor(s) and 3 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2-氰乙酯?
The CAS number of 异硫氰酸2-氰乙酯 is 18967-32-3.
What is the molecular formula of 异硫氰酸2-氰乙酯?
The molecular formula of 异硫氰酸2-氰乙酯 is C4H4N2S.
What is the molecular weight of 异硫氰酸2-氰乙酯?
The molecular weight of 异硫氰酸2-氰乙酯 is 112.01 g/mol.
Where can I buy 异硫氰酸2-氰乙酯?
You can request a quote for 异硫氰酸2-氰乙酯 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2-氰乙酯?
Yes, KEHONG BIO provides custom synthesis services for 异硫氰酸2-氰乙酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.