2-Chlor-3-isothiocyanato-1-propene
TL;DR: 2-Chlor-3-isothiocyanato-1-propene (CAS 14214-31-4) is a chemical compound with molecular formula C4H4ClNS and molecular weight 132.9753 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-chloro-3-isothiocyanatoprop-1-ene
Also Known As: 2-Chloro-3-isothiocyanatopropene, 2-Chloroallyl isothiocyanate, 2-chloro-3-isothiocyanatoprop-1-ene, 1-Propene,2-chloro-3-isothiocyanato-, 2-Chloro-3-isothiocyanato-1-propene
Application Areas
Top 5 of 4 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C4H4ClNS |
| Molecular Weight | 132.9753 g/mol |
| XLogP | 2.8 |
| Topological Polar Surface Area (TPSA) | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 132.9753 Da |
| Heavy Atoms | 7 |
| Complexity | 115.0 |
| SMILES | C=C(CN=C=S)Cl |
| InChIKey | DGBFPSVUFUDQNA-UHFFFAOYSA-N |
Chemical Property Profile of 2-Chlor-3-isothiocyanato-1-propene
Property Insights of 2-Chlor-3-isothiocyanato-1-propene
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Chlor-3-isothiocyanato-1-propene. With a topological polar surface area (TPSA) of 44.5 Ų, 2-Chlor-3-isothiocyanato-1-propene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Chlor-3-isothiocyanato-1-propene 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
What is the CAS number of 2-Chlor-3-isothiocyanato-1-propene?
The CAS number of 2-Chlor-3-isothiocyanato-1-propene is 14214-31-4.
What is the molecular formula of 2-Chlor-3-isothiocyanato-1-propene?
The molecular formula of 2-Chlor-3-isothiocyanato-1-propene is C4H4ClNS.
What is the molecular weight of 2-Chlor-3-isothiocyanato-1-propene?
The molecular weight of 2-Chlor-3-isothiocyanato-1-propene is 132.9753 g/mol.
Where can I buy 2-Chlor-3-isothiocyanato-1-propene?
You can request a quote for 2-Chlor-3-isothiocyanato-1-propene directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 2-Chlor-3-isothiocyanato-1-propene?
Yes, CoreyChem provides custom synthesis services for 2-Chlor-3-isothiocyanato-1-propene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.