potassium [(octyloxy)methanethioyl]sulfanide

• ChemBase ID: 175830
• Molecular Formular: C9H17KOS2
• Molecular Mass: 244.45898
• Monoisotopic Mass: 244.03578884
• SMILES: C(=S)(OCCCCCCCC)[S-].[K+]
• Canonical SMILES: CCCCCCCCOC(=S)[S-].[K+]
• InChI: InChI=1S/C9H18OS2.K/c1-2-3-4-5-6-7-8-10-9(11)12;/h2-8H2,1H3,(H,11,12);/q;+1/p-1
• InChIKey: YEEBCCODSASHMM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium [(octyloxy)methanethioyl]sulfanide
• IUPAC Traditional name: potassium [(octyloxy)methanethioyl]sulfanide
• Synonyms: C8-Xanthate; n-Octyl-Xanthate, Potassium Salt

Database IDs

• CAS Number: 2720-80-1
• PubChem SID: 164231740
• PubChem CID: 5005133

CALCULATED PROPERTIES

• Acid pKa: 1.1406791
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.758766
• LogD (pH = 7.4): 3.7585242
• Log P: 4.901503
• Molar Refractivity: 61.6918 cm^3
• Polarizability: 24.862003 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Methanol; Water
• Apperance: Fine Light Pale Yellow Solid
• Melting Point: 220-222°C

Safety Information

• Storage Condition: -20°C Freezer

REFERENCES

• Yanev, S., et al.: Drug Metab. Disp., 27, 600 (1999)