sodium 2-[(2-oxopropyl)sulfanyl]acetate

• ChemBase ID: 235511
• Molecular Formular: C5H7NaO3S
• Molecular Mass: 170.16205
• Monoisotopic Mass: 170.00135937
• SMILES: C(=O)([O-])CSCC(=O)C.[Na+]
• Canonical SMILES: [O-]C(=O)CSCC(=O)C.[Na+]
• InChI: InChI=1S/C5H8O3S.Na/c1-4(6)2-9-3-5(7)8;/h2-3H2,1H3,(H,7,8);/q;+1/p-1
• InChIKey: ONFNMMWCNZUMCZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[(2-oxopropyl)sulfanyl]acetate
• IUPAC Traditional name: sodium 2-[(2-oxopropyl)sulfanyl]acetate
• Synonyms: sodium 2-[(2-oxopropyl)sulfanyl]acetate

Database IDs

• MDL Number: MFCD22196403
• PubChem SID: 164291421
• PubChem CID: 71755527

CALCULATED PROPERTIES

• Acid pKa: 4.0660796
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.5596485
• LogD (pH = 7.4): -3.2334473
• Log P: -0.11349615
• Molar Refractivity: 45.7443 cm^3
• Polarizability: 13.568188 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): -3.289

Product Information

• Purity: 95%