barium(2+) ion bis(cyanosulfanide) trihydrate

• ChemBase ID: 107548
• Molecular Formular: C2H6BaN2O3S2
• Molecular Mass: 307.53764
• Monoisotopic Mass: 307.88723106
• SMILES: O.O.O.[Ba+2].[S-]C#N.[S-]C#N
• Canonical SMILES: [S-]C#N.[S-]C#N.O.O.O.[Ba+2]
• InChI: InChI=1S/2CHNS.Ba.3H2O/c2*2-1-3;;;;/h2*3H;;3*1H2/q;;+2;;;/p-2
• InChIKey: USVMWHWKIBOLMH-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: barium(2+) ion bis(cyanosulfanide) trihydrate
• IUPAC Traditional name: barium(2+) trihydrate dithiocyanate
• Synonyms: BARIUM THIOCYANATE

Database IDs

• CAS Number: 2092-17-3
• PubChem SID: 162094831
• PubChem CID: 25021285

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: Harmful (Xn)
• Risk Statements: R:20/22
• Safety Statements: S:28

DETAILS

MP Biomedicals - 05204133

MP Biomedicals Rare Chemical collection