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

• ChemBase ID: 120453
• Molecular Formular: C4H7KOS2
• Molecular Mass: 174.32608
• Monoisotopic Mass: 173.95753852
• SMILES: C(=S)([S-])OC(C)C.[K+]
• Canonical SMILES: CC(OC(=S)[S-])C.[K+]
• InChI: InChI=1S/C4H8OS2.K/c1-3(2)5-4(6)7;/h3H,1-2H3,(H,6,7);/q;+1/p-1
• InChIKey: ZMWBGRXFDPJFGC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium [(propan-2-yloxy)methanethioyl]sulfanide
• IUPAC Traditional name: potassium (isopropoxymethanethioyl)sulfanide
• Synonyms: potassium O-isopropyl carbonodithioate; potassium [(propan-2-yloxy)methanethioyl]sulfanide

Database IDs

• MDL Number: MFCD00004930
• PubChem SID: 162214806
• PubChem CID: 10931938

CALCULATED PROPERTIES

• Acid pKa: 1.1342933
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.4299717
• LogD (pH = 7.4): 1.4297334
• Log P: 2.5727124
• Molar Refractivity: 38.5816 cm^3
• Polarizability: 15.63019 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.327

Product Information

• Purity: 95%
• Salt Data: K+