3-(ethylsulfanyl)propanoic acid

• ChemBase ID: 33579
• Molecular Formular: C5H10O2S
• Molecular Mass: 134.1967
• Monoisotopic Mass: 134.04015056
• SMILES: C(=O)(CCSCC)O
• Canonical SMILES: CCSCCC(=O)O
• InChI: InChI=1S/C5H10O2S/c1-2-8-4-3-5(6)7/h2-4H2,1H3,(H,6,7)
• InChIKey: MSFAOLUZTRRBJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(ethylsulfanyl)propanoic acid
• IUPAC Traditional name: 3-(ethylsulfanyl)propanoic acid
• Synonyms: 3-(Ethylthio)propanoic acid; 3-(ethylsulfanyl)propanoic acid

Database IDs

• CAS Number: 7244-82-8
• MDL Number: MFCD08272195
• PubChem SID: 160996886
• PubChem CID: 81659

CALCULATED PROPERTIES

• Acid pKa: 4.779778
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.29256827
• LogD (pH = 7.4): -1.4829615
• Log P: 1.0878276
• Molar Refractivity: 34.5227 cm^3
• Polarizability: 13.541071 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.967

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%