3-methyl-2-sulfanylbutanoic acid

• ChemBase ID: 240249
• Molecular Formular: C5H10O2S
• Molecular Mass: 134.1967
• Monoisotopic Mass: 134.04015056
• SMILES: C(=O)(C(S)C(C)C)O
• Canonical SMILES: SC(C(=O)O)C(C)C
• InChI: InChI=1S/C5H10O2S/c1-3(2)4(8)5(6)7/h3-4,8H,1-2H3,(H,6,7)
• InChIKey: MTMDLUFMACHNQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-sulfanylbutanoic acid
• IUPAC Traditional name: 3-methyl-2-sulfanylbutanoic acid
• Synonyms: 3-methyl-2-sulfanylbutanoic acid

Database IDs

• MDL Number: MFCD14642015
• PubChem SID: 164296159
• PubChem CID: 13662425

CALCULATED PROPERTIES

• Acid pKa: 4.594492
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.50410014
• LogD (pH = 7.4): -1.273267
• Log P: 1.4594792
• Molar Refractivity: 33.9624 cm^3
• Polarizability: 13.540043 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.066

Product Information

• Purity: 95%