3-(ethanesulfinyl)propanoic acid

• ChemBase ID: 33578
• Molecular Formular: C5H10O3S
• Molecular Mass: 150.1961
• Monoisotopic Mass: 150.03506518
• SMILES: C(=O)(CCS(=O)CC)O
• Canonical SMILES: CCS(=O)CCC(=O)O
• InChI: InChI=1S/C5H10O3S/c1-2-9(8)4-3-5(6)7/h2-4H2,1H3,(H,6,7)
• InChIKey: JINZVIZTKIBBOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(ethanesulfinyl)propanoic acid
• IUPAC Traditional name: 3-(ethanesulfinyl)propanoic acid
• Synonyms: 3-(Ethylsulfinyl)propanoic acid

Database IDs

• CAS Number: 137375-82-7
• MDL Number: MFCD09864544
• PubChem SID: 160996885
• PubChem CID: 13155032

CALCULATED PROPERTIES

• Acid pKa: 3.9067369
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6308858
• LogD (pH = 7.4): -4.2417808
• Log P: -1.0316832
• Molar Refractivity: 36.2024 cm^3
• Polarizability: 14.155714 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false