2-hydroxyethyl 2-sulfanylacetate

• ChemBase ID: 111715
• Molecular Formular: C4H8O3S
• Molecular Mass: 136.16952
• Monoisotopic Mass: 136.01941512
• SMILES: OCCOC(=O)CS
• Canonical SMILES: OCCOC(=O)CS
• InChI: InChI=1S/C4H8O3S/c5-1-2-7-4(6)3-8/h5,8H,1-3H2
• InChIKey: QKZQKNCNSNZRFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxyethyl 2-sulfanylacetate
• IUPAC Traditional name: 2-hydroxyethyl 2-sulfanylacetate
• Synonyms: ETHYLENE GLYCOL MONOTHIOGLYCOLATE

Database IDs

• CAS Number: 7380-58-7
• PubChem SID: 162097121
• PubChem CID: 81854

CALCULATED PROPERTIES

• Acid pKa: 9.328006
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.5410481
• LogD (pH = 7.4): -0.5457156
• Log P: -0.54098827
• Molar Refractivity: 31.5343 cm^3
• Polarizability: 12.631873 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05220522

MP Biomedicals Rare Chemical collection