2-methyl-3-sulfanylpropanoic acid

• ChemBase ID: 172774
• Molecular Formular: C4H8O2S
• Molecular Mass: 120.17012
• Monoisotopic Mass: 120.0245005
• SMILES: SCC(C)C(=O)O
• Canonical SMILES: CC(C(=O)O)CS
• InChI: InChI=1S/C4H8O2S/c1-3(2-7)4(5)6/h3,7H,2H2,1H3,(H,5,6)
• InChIKey: MHRDCHHESNJQIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-sulfanylpropanoic acid
• IUPAC Traditional name: 2-methyl-3-sulfanylpropanoic acid
• Synonyms: 3-Mercaptoisobutyric Acid; 3-Mercapto-2-methyl-propionic Acid; β-Mercapto-isobutyric Acid; 3-Mercapto-2-methylpropanoic Acid

Database IDs

• CAS Number: 26473-47-2
• PubChem SID: 164228684
• PubChem CID: 152910

CALCULATED PROPERTIES

• Acid pKa: 4.6602883
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.09327336
• LogD (pH = 7.4): -1.6850733
• Log P: 0.99077463
• Molar Refractivity: 29.6484 cm^3
• Polarizability: 11.708739 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Pale Yellow Oil
• Boiling Point: 92-93°C@1mm

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M253950

A usefule synthetic intermediate.

REFERENCES

• Lewis, S.N. et al.: J. Het. Chem., 8, 571-580 (1971)