2-hydroxyethyl 3-{[3-(2-hydroxyethoxy)-3-oxopropyl]sulfanyl}propanoate

• ChemBase ID: 108918
• Molecular Formular: C10H18O6S
• Molecular Mass: 266.31132
• Monoisotopic Mass: 266.0824093
• SMILES: OCCOC(=O)CCSCCC(=O)OCCO
• Canonical SMILES: OCCOC(=O)CCSCCC(=O)OCCO
• InChI: InChI=1S/C10H18O6S/c11-3-5-15-9(13)1-7-17-8-2-10(14)16-6-4-12/h11-12H,1-8H2
• InChIKey: FFRXKNAFQFRQDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxyethyl 3-{[3-(2-hydroxyethoxy)-3-oxopropyl]sulfanyl}propanoate
• IUPAC Traditional name: 2-hydroxyethyl 3-{[3-(2-hydroxyethoxy)-3-oxopropyl]sulfanyl}propanoate
• Synonyms: bis(2-HYDROXYETHYL)THIODIPROPIONATE

Database IDs

• PubChem SID: 162106273
• PubChem CID: 25113444

CALCULATED PROPERTIES

• Acid pKa: 14.795522
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.64240026
• LogD (pH = 7.4): -0.64240026
• Log P: -0.64240026
• Molar Refractivity: 62.6809 cm^3
• Polarizability: 25.140102 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05209235

MP Biomedicals Rare Chemical collection