Isothiocyanic acid, 2-bromoallyl ester
TL;DR: Isothiocyanic acid, 2-bromoallyl ester (CAS 101670-63-7) is a chemical compound with molecular formula C4H4BrNS and molecular weight 176.92477 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-bromo-3-isothiocyanatoprop-1-ene
Also Known As: 2-Bromoallyl isothiocyanate, 2-bromo-3-isothiocyanatoprop-1-ene, 1-Propene,2-bromo-3-isothiocyanato-, ISOTHIOCYANIC ACID, 2-BROMOALLYL ESTER, 1-Propene, 2-bromo-3-isothiocyanato-
Application Areas
Top 5 of 2 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C4H4BrNS |
| Molecular Weight | 176.92477 g/mol |
| XLogP | 2.9 |
| Topological Polar Surface Area (TPSA) | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 176.92477 Da |
| Heavy Atoms | 7 |
| Complexity | 115.0 |
| SMILES | C=C(CN=C=S)Br |
| InChIKey | OVLGERKAQNKJRX-UHFFFAOYSA-N |
Chemical Property Profile of Isothiocyanic acid, 2-bromoallyl ester
Property Insights of Isothiocyanic acid, 2-bromoallyl ester
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isothiocyanic acid, 2-bromoallyl ester. With a topological polar surface area (TPSA) of 44.5 Ų, Isothiocyanic acid, 2-bromoallyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isothiocyanic acid, 2-bromoallyl ester 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 Isothiocyanic acid, 2-bromoallyl ester?
The CAS number of Isothiocyanic acid, 2-bromoallyl ester is 101670-63-7.
What is the molecular formula of Isothiocyanic acid, 2-bromoallyl ester?
The molecular formula of Isothiocyanic acid, 2-bromoallyl ester is C4H4BrNS.
What is the molecular weight of Isothiocyanic acid, 2-bromoallyl ester?
The molecular weight of Isothiocyanic acid, 2-bromoallyl ester is 176.92477 g/mol.
Where can I buy Isothiocyanic acid, 2-bromoallyl ester?
You can request a quote for Isothiocyanic acid, 2-bromoallyl ester directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Isothiocyanic acid, 2-bromoallyl ester?
Yes, CoreyChem provides custom synthesis services for Isothiocyanic acid, 2-bromoallyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.