2-[(furan-2-ylmethyl)sulfanyl]propanoic acid

• ChemBase ID: 16459
• Molecular Formular: C8H10O3S
• Molecular Mass: 186.2282
• Monoisotopic Mass: 186.03506518
• SMILES: c1(CSC(C(=O)O)C)ccco1
• Canonical SMILES: OC(=O)C(SCc1ccco1)C
• InChI: InChI=1S/C8H10O3S/c1-6(8(9)10)12-5-7-3-2-4-11-7/h2-4,6H,5H2,1H3,(H,9,10)
• InChIKey: QHUGWSPVCLPCMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(furan-2-ylmethyl)sulfanyl]propanoic acid
• IUPAC Traditional name: 2-[(furan-2-ylmethyl)sulfanyl]propanoic acid
• Synonyms: 2-(Furan-2-ylmethylsulfanyl)-propionic acid

Database IDs

• MDL Number: MFCD02283557
• PubChem SID: 160979766
• PubChem CID: 6483756

CALCULATED PROPERTIES

• Log P: 1.4840275
• Molar Refractivity: 46.8245 cm^3
• Polarizability: 18.18665 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.097428
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.06782988
• LogD (pH = 7.4): -1.6165266

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false