2-methyl-2-sulfanylpropanoic acid

• ChemBase ID: 172770
• Molecular Formular: C4H8O2S
• Molecular Mass: 120.17012
• Monoisotopic Mass: 120.0245005
• SMILES: SC(C)(C)C(=O)O
• Canonical SMILES: OC(=O)C(S)(C)C
• InChI: InChI=1S/C4H8O2S/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)
• InChIKey: JTMBCYAUSCBSEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-sulfanylpropanoic acid
• IUPAC Traditional name: 2-methyl-2-sulfanylpropanoic acid
• Synonyms: 2-Mercapto-2-methylpropanoic Acid; 2-Mercaptoisobutyric Acid, 90%

Database IDs

• CAS Number: 4695-31-2
• PubChem SID: 164228680
• PubChem CID: 78421

CALCULATED PROPERTIES

• Acid pKa: 4.4427223
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.08757373
• LogD (pH = 7.4): -1.8518755
• Log P: 1.0047499
• Molar Refractivity: 29.6801 cm^3
• Polarizability: 11.713517 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ether; Methanol
• Apperance: White Low Melting Solid

Safety Information

• Storage Condition: Refrigerator

REFERENCES

• McIntosh, J.M. and Siddiqui, M.A.: Can. J. Chem., 61, 1872-1875 (1983)
• Bienlarz, C. and Cornwall, M.J.: Tetrahedron Lett., 34 (1983)
• 939-942 (1993)