4-(methylsulfanyl)-2-oxobutanoic acid

• ChemBase ID: 1989
• Molecular Formular: C5H8O3S
• Molecular Mass: 148.18022
• Monoisotopic Mass: 148.01941512
• SMILES: CSCCC(=O)C(=O)O
• Canonical SMILES: CSCCC(=O)C(=O)O
• InChI: InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)
• InChIKey: SXFSQZDSUWACKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)-2-oxobutanoic acid
• IUPAC Traditional name: methylthiobutyric acid
• Synonyms: 4-(Methylsulfanyl)-2-Oxobutanoic Acid

Database IDs

• PubChem SID: 46507979; 160965444
• PubChem CID: 473

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3037925
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0552672
• LogD (pH = 7.4): -2.301284
• Log P: 1.1240172
• Molar Refractivity: 35.0709 cm^3
• Polarizability: 13.681341 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.07
• LOG S: -1.3
• Solubility (Water): 7.44e+00 g/l

DETAILS

DrugBank - DB02238

Drug information: experimental