2-ethyl-2-(hydroxymethyl)propane-1,3-diol; tris(2-sulfanylacetic acid)

• ChemBase ID: 112394
• Molecular Formular: C12H26O9S3
• Molecular Mass: 410.52444
• Monoisotopic Mass: 410.07389541
• SMILES: OC(=O)CS.OC(=O)CS.OC(=O)CS.CCC(CO)(CO)CO
• Canonical SMILES: CCC(CO)(CO)CO.SCC(=O)O.SCC(=O)O.SCC(=O)O
• InChI: InChI=1S/C6H14O3.3C2H4O2S/c1-2-6(3-7,4-8)5-9;3*3-2(4)1-5/h7-9H,2-5H2,1H3;3*5H,1H2,(H,3,4)
• InChIKey: RFMXKZGZSGFZES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; tris(2-sulfanylacetic acid)
• IUPAC Traditional name: tris(thioglycolic acid); trimethylolpropane
• Synonyms: TRIMETHYLOL PROPANE TRITHIOGLYCOLATE

Database IDs

• PubChem SID: 162106668
• PubChem CID: 20027003

CALCULATED PROPERTIES

• Acid pKa: 14.493435
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.0132467
• LogD (pH = 7.4): -1.0132468
• Log P: -1.0132467
• Molar Refractivity: 34.554 cm^3
• Polarizability: 13.6826 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05223724

MP Biomedicals Rare Chemical collection