iron(3+) ion tris(cyanosulfanide)

• ChemBase ID: 108820
• Molecular Formular: C3FeN3S3
• Molecular Mass: 230.0922
• Monoisotopic Mass: 229.86037252
• SMILES: [Fe+3].[S-]C#N.[S-]C#N.[S-]C#N
• Canonical SMILES: [S-]C#N.[S-]C#N.[S-]C#N.[Fe+3]
• InChI: InChI=1S/3CHNS.Fe/c3*2-1-3;/h3*3H;/q;;;+3/p-3
• InChIKey: SUBFIBLJQMMKBK-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: iron(3+) ion tris(cyanosulfanide)
• IUPAC Traditional name: ferric iron trithiocyanate
• Synonyms: FERRIC THIOCYANATE

Database IDs

• CAS Number: 4119-52-2
• EC Number: 223-913-8
• PubChem SID: 162094756
• PubChem CID: 165185

CALCULATED PROPERTIES

• Acid pKa: 0.49709612
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.6371734
• LogD (pH = 7.4): -0.63722837
• Log P: 0.5057529
• Molar Refractivity: 16.0894 cm^3
• Polarizability: 5.888356 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39