异硫氰酸-2-溴烯丙酯
TL;DR: 异硫氰酸-2-溴烯丙酯 (CAS 101670-63-7) is a chemical compound with molecular formula C4H4BrNS and molecular weight 176.92 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
异硫氰酸-2-溴烯丙酯
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-
| Molecular Formula | C4H4BrNS |
|---|---|
| Molecular Weight | 176.92 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 176.92477 |
| Heavy Atoms | 7 |
| Complexity | 115.0 |
Chemical Identifiers
| CAS Number | 101670-63-7 |
|---|---|
| SMILES | C=C(CN=C=S)Br |
| InChIKey | OVLGERKAQNKJRX-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-溴烯丙酯 (CAS 101670-63-7), with molecular formula C4H4BrNS and molecular weight 176.92 g/mol. IUPAC: 2-bromo-3-isothiocyanatoprop-1-ene.
Chemical Property Profile of 异硫氰酸-2-溴烯丙酯
Property Insights of 异硫氰酸-2-溴烯丙酯
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 异硫氰酸-2-溴烯丙酯. With a topological polar surface area (TPSA) of 44.5 Ų, 异硫氰酸-2-溴烯丙酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 异硫氰酸-2-溴烯丙酯 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
Frequently Asked Questions
What is the CAS number of 异硫氰酸-2-溴烯丙酯?
The CAS number of 异硫氰酸-2-溴烯丙酯 is 101670-63-7.
What is the molecular formula of 异硫氰酸-2-溴烯丙酯?
The molecular formula of 异硫氰酸-2-溴烯丙酯 is C4H4BrNS.
What is the molecular weight of 异硫氰酸-2-溴烯丙酯?
The molecular weight of 异硫氰酸-2-溴烯丙酯 is 176.92 g/mol.
Where can I buy 异硫氰酸-2-溴烯丙酯?
You can request a quote for 异硫氰酸-2-溴烯丙酯 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-溴烯丙酯?
Yes, KEHONG BIO provides custom synthesis services for 异硫氰酸-2-溴烯丙酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.