3-(acetylsulfanyl)-2-(2H3)methyl(3,3-2H2)propanoic acid

• ChemBase ID: 159496
• Molecular Formular: C6H10O3S
• Molecular Mass: 162.2068
• Monoisotopic Mass: 162.03506518
• SMILES: CC(=O)SCC(C)C(=O)O
• Canonical SMILES: CC(=O)SCC(C(=O)O)C
• InChI: InChI=1S/C6H10O3S/c1-4(6(8)9)3-10-5(2)7/h4H,3H2,1-2H3,(H,8,9)
• InChIKey: VFVHNRJEYQGRGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(acetylsulfanyl)-2-(^2H₃)methyl(3,3-^2H₂)propanoic acid
• IUPAC Traditional name: 3-(acetylsulfanyl)-2-(^2H₃)methyl(3,3-^2H₂)propanoic acid
• Synonyms: 3-Mercapto-2-methylpropionic Acid Acetate-d5; 3-Acetylsulfanyl-2-methylpropionic Acid-d5; (RS)-3-Acetylthio-2-methylpropionic Acid-d5; 3-Acetylthio-2-methylpropanoic Acid-d5

Database IDs

• PubChem SID: 162253631
• PubChem CID: 46780070

CALCULATED PROPERTIES

• Acid pKa: 4.1436687
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.54075325
• LogD (pH = 7.4): -2.2396
• Log P: 0.8313822
• Molar Refractivity: 39.1162 cm^3
• Polarizability: 15.537541 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Oil