2-bromo-6-[(trifluoromethyl)sulfanyl]benzonitrile

• ChemBase ID: 98636
• Molecular Formular: C8H3BrF3NS
• Molecular Mass: 282.0803296
• Monoisotopic Mass: 280.91216676
• SMILES: Brc1cccc(c1C#N)SC(F)(F)F
• Canonical SMILES: N#Cc1c(cccc1Br)SC(F)(F)F
• InChI: InChI=1S/C8H3BrF3NS/c9-6-2-1-3-7(5(6)4-13)14-8(10,11)12/h1-3H
• InChIKey: LPVPKZKZISEIIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-[(trifluoromethyl)sulfanyl]benzonitrile
• IUPAC Traditional name: 2-bromo-6-[(trifluoromethyl)sulfanyl]benzonitrile
• Synonyms: 2-Bromo-6-[(trifluoromethyl)sulphanyl]benzonitrile; 2-Bromo-6-(trifluoromethylthio)benzonitrile

Database IDs

• PubChem SID: 162105216
• PubChem CID: 45933695

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5668206
• LogD (pH = 7.4): 4.5668206
• Log P: 4.5668206
• Molar Refractivity: 52.3879 cm^3
• Polarizability: 19.545544 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Stench/Light Sensitive