potassium [(3-methylbutoxy)methanethioyl]sulfanide

• ChemBase ID: 123292
• Molecular Formular: C6H11KOS2
• Molecular Mass: 202.37924
• Monoisotopic Mass: 201.98883865
• SMILES: C(=S)([S-])OCCC(C)C.[K+]
• Canonical SMILES: CC(CCOC(=S)[S-])C.[K+]
• InChI: InChI=1S/C6H12OS2.K/c1-5(2)3-4-7-6(8)9;/h5H,3-4H2,1-2H3,(H,8,9);/q;+1/p-1
• InChIKey: CMXOFNZFIJEFDA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium [(3-methylbutoxy)methanethioyl]sulfanide
• IUPAC Traditional name: potassium [(3-methylbutoxy)methanethioyl]sulfanide
• Synonyms: potassium O-isopentyl carbonodithioate

Database IDs

• PubChem SID: 162217645
• PubChem CID: 23691977

CALCULATED PROPERTIES

• Acid pKa: 1.1406586
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.2675104
• LogD (pH = 7.4): 2.2672687
• Log P: 3.4102476
• Molar Refractivity: 47.8364 cm^3
• Polarizability: 19.32248 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: K+