3-Bromo-3-isothiocyanatoprop-1-ene
TL;DR: 3-Bromo-3-isothiocyanatoprop-1-ene (CAS 101670-62-6) 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.
3-bromo-3-isothiocyanatoprop-1-ene
Also Known As: 1-Bromoallylisothiocyanate, 3-bromo-3-isothiocyanatoprop-1-ene, 1-Bromoallyl isothiocyanate, 1-Propene,3-bromo-3-isothiocyanato-, ISOTHIOCYANIC ACID, 1-BROMOALLYL ESTER
Technical Specifications
| Molecular Formula | C4H4BrNS |
| Molecular Weight | 176.92477 g/mol |
| XLogP | 3.3 |
| 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 | 106.0 |
| SMILES | C=CC(N=C=S)Br |
| InChIKey | UFLSOHBWAIBDMM-UHFFFAOYSA-N |
Chemical Property Profile of 3-Bromo-3-isothiocyanatoprop-1-ene
Property Insights of 3-Bromo-3-isothiocyanatoprop-1-ene
The XLogP value of 3.3 indicates that 3-Bromo-3-isothiocyanatoprop-1-ene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 44.5 Ų, 3-Bromo-3-isothiocyanatoprop-1-ene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Bromo-3-isothiocyanatoprop-1-ene 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 3-Bromo-3-isothiocyanatoprop-1-ene?
The CAS number of 3-Bromo-3-isothiocyanatoprop-1-ene is 101670-62-6.
What is the molecular formula of 3-Bromo-3-isothiocyanatoprop-1-ene?
The molecular formula of 3-Bromo-3-isothiocyanatoprop-1-ene is C4H4BrNS.
What is the molecular weight of 3-Bromo-3-isothiocyanatoprop-1-ene?
The molecular weight of 3-Bromo-3-isothiocyanatoprop-1-ene is 176.92477 g/mol.
Where can I buy 3-Bromo-3-isothiocyanatoprop-1-ene?
You can request a quote for 3-Bromo-3-isothiocyanatoprop-1-ene directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 3-Bromo-3-isothiocyanatoprop-1-ene?
Yes, CoreyChem provides custom synthesis services for 3-Bromo-3-isothiocyanatoprop-1-ene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.