potassium (butoxymethanethioyl)sulfanide

• ChemBase ID: 55181
• Molecular Formular: C5H9KOS2
• Molecular Mass: 188.35266
• Monoisotopic Mass: 187.97318859
• SMILES: CCCCOC(=S)[S-].[K+]
• Canonical SMILES: [S-]C(=S)OCCCC.[K+]
• InChI: InChI=1S/C5H10OS2.K/c1-2-3-4-6-5(7)8;/h2-4H2,1H3,(H,7,8);/q;+1/p-1
• InChIKey: OMKVZYFAGQKILB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (butoxymethanethioyl)sulfanide
• IUPAC Traditional name: potassium (butoxymethanethioyl)sulfanide
• Synonyms: Potassium (butoxycarbonothioyl)sulfide

Database IDs

• CAS Number: 871-58-9
• MDL Number: MFCD00059688
• PubChem SID: 162059944
• PubChem CID: 11424037

CALCULATED PROPERTIES

• Acid pKa: 1.1406795
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.9804913
• LogD (pH = 7.4): 1.9802495
• Log P: 3.1232283
• Molar Refractivity: 43.2878 cm^3
• Polarizability: 17.476187 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false