{[2-amino-5-(trifluoromethoxy)phenyl]sulfanyl}formonitrile

• ChemBase ID: 160521
• Molecular Formular: C8H5F3N2OS
• Molecular Mass: 234.1983096
• Monoisotopic Mass: 234.00746845
• SMILES: c1c(cc(c(c1)N)SC#N)OC(F)(F)F
• Canonical SMILES: N#CSc1cc(ccc1N)OC(F)(F)F
• InChI: InChI=1S/C8H5F3N2OS/c9-8(10,11)14-5-1-2-6(13)7(3-5)15-4-12/h1-3H,13H2
• InChIKey: VYRGZDLMVGKDRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-amino-5-(trifluoromethoxy)phenyl]sulfanyl}formonitrile
• IUPAC Traditional name: {[2-amino-5-(trifluoromethoxy)phenyl]sulfanyl}formonitrile
• Synonyms: Thiocyanic Acid 2-Amino-5-(trifluoromethoxy)phenyl Ester; Riluzole Impurity A; 2-Amino-5-(trifluoromethoxy)phenyl Thiocyanate

Database IDs

• PubChem SID: 162254656
• PubChem CID: 71313367

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8724604
• LogD (pH = 7.4): 2.8728266
• Log P: 2.872831
• Molar Refractivity: 47.6941 cm^3
• Polarizability: 18.235481 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A630770

An impurity of Riluzole (R510000).