1-((Difluoromethyl)sulfanyl)-4-isothiocyanatobenzene
TL;DR: 1-((Difluoromethyl)sulfanyl)-4-isothiocyanatobenzene (CAS 189281-93-4) is a chemical compound with molecular formula C8H5F2NS2 and molecular weight 216.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(difluoromethylsulfanyl)-4-isothiocyanatobenzene
Also Known As: 1-[(difluoromethyl)sulfanyl]-4-isothiocyanatobenzene, 1-Difluoromethylsulfanyl-4-isothiocyanato-benzene, Benzene, 1-[(difluoromethyl)thio]-4-isothiocyanato-, 1-(difluoromethylsulfanyl)-4-isothiocyanatobenzene, Benzene, 1-[(difluoromethyl)thio]-4-isothiocyanato- (9CI)
| Molecular Formula | C8H5F2NS2 |
|---|---|
| Molecular Weight | 216.98 g/mol |
| LogP | 3.7356 |
| Topological Polar Surface Area | 12.36 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 216.98315 |
| Heavy Atoms | 13 |
| Complexity | 317.42084 |
Chemical Identifiers
| CAS Number | 189281-93-4 |
|---|---|
| SMILES | C1=CC(=CC=C1N=C=S)SC(F)F |
Product Overview
1-((Difluoromethyl)sulfanyl)-4-isothiocyanatobenzene (CAS 189281-93-4), with molecular formula C8H5F2NS2 and molecular weight 216.98 g/mol. IUPAC: 1-(difluoromethylsulfanyl)-4-isothiocyanatobenzene.
Chemical Property Profile of 1-((Difluoromethyl)sulfanyl)-4-isothiocyanatobenzene
Property Insights of 1-((Difluoromethyl)sulfanyl)-4-isothiocyanatobenzene
The XLogP value of 3.7356 indicates that 1-((Difluoromethyl)sulfanyl)-4-isothiocyanatobenzene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 12.36 Ų, 1-((Difluoromethyl)sulfanyl)-4-isothiocyanatobenzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-((Difluoromethyl)sulfanyl)-4-isothiocyanatobenzene has 0 hydrogen bond donor(s) and 3 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 1-((Difluoromethyl)sulfanyl)-4-isothiocyanatobenzene?
The CAS number of 1-((Difluoromethyl)sulfanyl)-4-isothiocyanatobenzene is 189281-93-4.
What is the molecular formula of 1-((Difluoromethyl)sulfanyl)-4-isothiocyanatobenzene?
The molecular formula of 1-((Difluoromethyl)sulfanyl)-4-isothiocyanatobenzene is C8H5F2NS2.
What is the molecular weight of 1-((Difluoromethyl)sulfanyl)-4-isothiocyanatobenzene?
The molecular weight of 1-((Difluoromethyl)sulfanyl)-4-isothiocyanatobenzene is 216.98 g/mol.
Where can I buy 1-((Difluoromethyl)sulfanyl)-4-isothiocyanatobenzene?
You can request a quote for 1-((Difluoromethyl)sulfanyl)-4-isothiocyanatobenzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-((Difluoromethyl)sulfanyl)-4-isothiocyanatobenzene?
Yes, KEHONG BIO provides custom synthesis services for 1-((Difluoromethyl)sulfanyl)-4-isothiocyanatobenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.