2-(prop-2-en-1-ylsulfanyl)propanoic acid

• ChemBase ID: 33575
• Molecular Formular: C6H10O2S
• Molecular Mass: 146.2074
• Monoisotopic Mass: 146.04015056
• SMILES: C(=O)(C(SCC=C)C)O
• Canonical SMILES: CC(C(=O)O)SCC=C
• InChI: InChI=1S/C6H10O2S/c1-3-4-9-5(2)6(7)8/h3,5H,1,4H2,2H3,(H,7,8)
• InChIKey: ZDJCWQSKOWVJHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(prop-2-en-1-ylsulfanyl)propanoic acid
• IUPAC Traditional name: 2-(prop-2-en-1-ylsulfanyl)propanoic acid
• Synonyms: 2-(Allylthio)propanoic acid

Database IDs

• CAS Number: 54680-83-0
• MDL Number: MFCD09864508
• PubChem SID: 160996882
• PubChem CID: 12631134

CALCULATED PROPERTIES

• Acid pKa: 4.553143
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5942402
• LogD (pH = 7.4): -1.1790586
• Log P: 1.586465
• Molar Refractivity: 38.8297 cm^3
• Polarizability: 15.131127 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false