2-(ethylsulfanyl)propanoic acid

• ChemBase ID: 33571
• Molecular Formular: C5H10O2S
• Molecular Mass: 134.1967
• Monoisotopic Mass: 134.04015056
• SMILES: C(=O)(C(SCC)C)O
• Canonical SMILES: CC(C(=O)O)SCC
• InChI: InChI=1S/C5H10O2S/c1-3-8-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)
• InChIKey: QSPCCDNHTPQDKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylsulfanyl)propanoic acid
• IUPAC Traditional name: 2-(ethylsulfanyl)propanoic acid
• Synonyms: 2-(Ethylthio)propanoic acid

Database IDs

• CAS Number: 20461-87-4
• MDL Number: MFCD09864598
• PubChem SID: 160996878
• PubChem CID: 19373905

CALCULATED PROPERTIES

• Acid pKa: 4.568316
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.23336755
• LogD (pH = 7.4): -1.540921
• Log P: 1.2120231
• Molar Refractivity: 34.4156 cm^3
• Polarizability: 13.545058 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false