sulfanylformonitrile

• ChemBase ID: 129863
• Molecular Formular: CHNS
• Molecular Mass: 59.09034
• Monoisotopic Mass: 58.98297004
• SMILES: SC#N
• Canonical SMILES: SC#N
• InChI: InChI=1S/CHNS/c2-1-3/h3H
• InChIKey: ZMZDMBWJUHKJPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sulfanylformonitrile
• IUPAC Traditional name: thiocyanate ion
• Synonyms: Hydrogen thiocyanate; Sulfocyanic acid; Sulfocyanide; Thiocyanic acid

Database IDs

• CAS Number: 463-56-9
• EC Number: 207-337-4
• PubChem SID: 162224149
• PubChem CID: 781
• CHEBI ID: 29200
• CHEMBL: 84336
• Chemspider ID: 760
• Gmelin ID: 25178
• KEGG ID: C01755
• MeSH Name: thiocyanic+acid
• Wikipedia Title: Thiocyanic_acid

CALCULATED PROPERTIES

• Acid pKa: 0.49709612
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6371734
• LogD (pH = 7.4): -0.63722837
• Log P: 0.5057529
• Molar Refractivity: 15.3472 cm^3
• Polarizability: 5.5332227 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Miscible in water
• Partition Coefficient: 0.429
• pKa: 0.926
• pKb: 13.071

Safety Information

• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R20/21/22, R32, R52/53
• Safety Statements: S2, S13
• EU Index: 615-003-00-8