2-(propan-2-ylsulfanyl)propanoic acid

• ChemBase ID: 257780
• Molecular Formular: C6H12O2S
• Molecular Mass: 148.22328
• Monoisotopic Mass: 148.05580062
• SMILES: C(=O)(C(SC(C)C)C)O
• Canonical SMILES: CC(C(=O)O)SC(C)C
• InChI: InChI=1S/C6H12O2S/c1-4(2)9-5(3)6(7)8/h4-5H,1-3H3,(H,7,8)
• InChIKey: YFAOQZIUURICKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-ylsulfanyl)propanoic acid
• IUPAC Traditional name: 2-(isopropylsulfanyl)propanoic acid
• Synonyms: 2-(isopropylthio)propanoic acid

Database IDs

• MDL Number: MFCD09934590
• PubChem SID: 164313690
• PubChem CID: 24695981

CALCULATED PROPERTIES

• Acid pKa: 4.651221
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.61941254
• LogD (pH = 7.4): -1.1581475
• Log P: 1.5248202
• Molar Refractivity: 38.8836 cm^3
• Polarizability: 15.377313 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.573

Product Information

• Purity: 95%