1-Isothiocyanatoallene
TL;DR: 1-Isothiocyanatoallene (CAS 137768-73-1) is a chemical compound with molecular formula C4H3NS and molecular weight 96.99862 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1-isothiocyanatopropa-1,2-diene
Also Known As: allenyl isothiocyanate, 1-isothiocyanatoallene, Propadienyl isothiocyanate, 1-isothiocyanatopropa-1,2-diene, 1,2-Propadienyl isothiocyanate
Application Areas
Top 5 of 3 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C4H3NS |
| Molecular Weight | 96.99862 g/mol |
| XLogP | 1.9 |
| Topological Polar Surface Area (TPSA) | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 96.99862 Da |
| Heavy Atoms | 6 |
| Complexity | 116.0 |
| SMILES | C=C=CN=C=S |
| InChIKey | JNSHDMBXJYQLES-UHFFFAOYSA-N |
Chemical Property Profile of 1-Isothiocyanatoallene
Property Insights of 1-Isothiocyanatoallene
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-Isothiocyanatoallene. With a topological polar surface area (TPSA) of 44.5 Ų, 1-Isothiocyanatoallene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Isothiocyanatoallene 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 1-Isothiocyanatoallene?
The CAS number of 1-Isothiocyanatoallene is 137768-73-1.
What is the molecular formula of 1-Isothiocyanatoallene?
The molecular formula of 1-Isothiocyanatoallene is C4H3NS.
What is the molecular weight of 1-Isothiocyanatoallene?
The molecular weight of 1-Isothiocyanatoallene is 96.99862 g/mol.
Where can I buy 1-Isothiocyanatoallene?
You can request a quote for 1-Isothiocyanatoallene directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 1-Isothiocyanatoallene?
Yes, CoreyChem provides custom synthesis services for 1-Isothiocyanatoallene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.