potassium [(cyanoimino)(methylsulfanyl)methyl]sulfanide

• ChemBase ID: 81613
• Molecular Formular: C3H3KN2S2
• Molecular Mass: 170.29762
• Monoisotopic Mass: 169.93747179
• SMILES: N(=C(\[S-])/SC)\C#N.[K+]
• Canonical SMILES: [S-]/C(=N\C#N)/SC.[K+]
• InChI: InChI=1S/C3H4N2S2.K/c1-7-3(6)5-2-4;/h1H3,(H,5,6);/q;+1/p-1
• InChIKey: CKLNMNNPBUUYIQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium [(cyanoimino)(methylsulfanyl)methyl]sulfanide
• IUPAC Traditional name: potassium ion [(cyanoimino)(methylsulfanyl)methyl]sulfanide
• Synonyms: Potassium methyl cyanimidodithiocarbonate; Potassium (cyanoimino)(methylsulphanyl)methanethiolate; Potassium {[(methylthio)(sulphido)methylene]amino}(nitrilo)methane; Potassium methyl N-cyanocarbonodithioimidate 98%

Database IDs

• CAS Number: 10191-61-4
• MDL Number: MFCD01763640
• PubChem SID: 162068732
• PubChem CID: 2733091

CALCULATED PROPERTIES

• Acid pKa: 5.662666
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.674645
• LogD (pH = 7.4): 0.8285443
• Log P: 1.8809433
• Molar Refractivity: 35.6317 cm^3
• Polarizability: 13.251867 Å^3
• Polar Surface Area: 36.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210-212°C

Safety Information

• Storage Warning: Harmful/Irritant