2-(hydroxymethyl)-2-methylpropane-1,3-diol; tris(3-sulfanylpropanoic acid)

• ChemBase ID: 112392
• Molecular Formular: C14H30O9S3
• Molecular Mass: 438.5776
• Monoisotopic Mass: 438.10519554
• SMILES: OC(=O)CCS.OC(=O)CCS.OC(=O)CCS.CC(CO)(CO)CO
• Canonical SMILES: OCC(CO)(CO)C.SCCC(=O)O.SCCC(=O)O.SCCC(=O)O
• InChI: InChI=1S/C5H12O3.3C3H6O2S/c1-5(2-6,3-7)4-8;3*4-3(5)1-2-6/h6-8H,2-4H2,1H3;3*6H,1-2H2,(H,4,5)
• InChIKey: HQPZDTQSGNKMOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-2-methylpropane-1,3-diol; tris(3-sulfanylpropanoic acid)
• IUPAC Traditional name: tris(3-mercaptopropionic acid); trimethylolethane
• Synonyms: TRIMETHYLOL ETHANE TRI(3-MERCAPTOPROPIONATE)

Database IDs

• PubChem SID: 162106724
• PubChem CID: 25022273

CALCULATED PROPERTIES

• Acid pKa: 14.501485
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.4578154
• LogD (pH = 7.4): -1.4578154
• Log P: -1.4578154
• Molar Refractivity: 29.953 cm^3
• Polarizability: 11.858433 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05223720

MP Biomedicals Rare Chemical collection