lithium(1+) ion cyanosulfanide hydrate

• ChemBase ID: 302817
• Molecular Formular: CH2LiNOS
• Molecular Mass: 83.03868
• Monoisotopic Mass: 83.00171424
• SMILES: [Li+].C(#N)[S-].O
• Canonical SMILES: [S-]C#N.[Li+].O
• InChI: InChI=1S/CHNS.Li.H2O/c2-1-3;;/h3H;;1H2/q;+1;/p-1
• InChIKey: UNTVNJAFDYEXLD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion cyanosulfanide hydrate
• IUPAC Traditional name: lithium(1+) ion hydrate thiocyanate
• Synonyms: Lithium rhodanide; Lithium thiocyanate hydrate; 硫氰酸锂水合物

Database IDs

• CAS Number: 123333-85-7
• EC Number: 209-135-1
• MDL Number: MFCD00149773

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

Physical Property

• Apperance: Crystalline

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: X
• Risk Statements: 20/21/22-32-52/53
• Safety Statements: 13-36/37-46-61
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H312-H332-H412
• GHS Precautionary statements: P261-P280-P302+P352-P304+P340-P322-P501A