potassium [(pentan-2-yloxy)methanethioyl]sulfanide

• ChemBase ID: 111033
• Molecular Formular: C6H11KOS2
• Molecular Mass: 202.37924
• Monoisotopic Mass: 201.98883865
• SMILES: [K+].CCCC(C)OC(=S)[S-]
• Canonical SMILES: [S-]C(=S)OC(CCC)C.[K+]
• InChI: InChI=1S/C6H12OS2.K/c1-3-4-5(2)7-6(8)9;/h5H,3-4H2,1-2H3,(H,8,9);/q;+1/p-1
• InChIKey: MPKDOJKIBYZQDA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium [(pentan-2-yloxy)methanethioyl]sulfanide
• IUPAC Traditional name: potassium ion [(pentan-2-yloxy)methanethioyl]sulfanide
• Synonyms: POTASSIUM SEC-AMYLXANTHATE

Database IDs

• CAS Number: 71316-26-2
• PubChem SID: 162097038
• PubChem CID: 23706060

CALCULATED PROPERTIES

• Acid pKa: 1.1336982
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.3970623
• LogD (pH = 7.4): 2.3968244
• Log P: 3.5398035
• Molar Refractivity: 47.7066 cm^3
• Polarizability: 19.322615 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05217504

MP Biomedicals Rare Chemical collection