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

• ChemBase ID: 252700
• Molecular Formular: C4H7NaOS2
• Molecular Mass: 158.21755
• Monoisotopic Mass: 157.98360113
• SMILES: C(=S)([S-])OC(C)C.[Na+]
• Canonical SMILES: CC(OC(=S)[S-])C.[Na+]
• InChI: InChI=1S/C4H8OS2.Na/c1-3(2)5-4(6)7;/h3H,1-2H3,(H,6,7);/q;+1/p-1
• InChIKey: IRZFQKXEKAODTJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium [(propan-2-yloxy)methanethioyl]sulfanide
• IUPAC Traditional name: sodium (isopropoxymethanethioyl)sulfanide
• Synonyms: sodium isopropoxy(thioxo)methanethiolate

Database IDs

• CAS Number: 140-93-2
• MDL Number: MFCD00067275
• PubChem SID: 164308610
• PubChem CID: 23690438

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%