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

• ChemBase ID: 262226
• Molecular Formular: C8H14O3S
• Molecular Mass: 190.25996
• Monoisotopic Mass: 190.06636531
• SMILES: C(=O)(C(SCC1OCCC1)C)O
• Canonical SMILES: OC(=O)C(SCC1CCCO1)C
• InChI: InChI=1S/C8H14O3S/c1-6(8(9)10)12-5-7-3-2-4-11-7/h6-7H,2-5H2,1H3,(H,9,10)
• InChIKey: OHEUPOGKVVYHST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(oxolan-2-ylmethyl)sulfanyl]propanoic acid
• IUPAC Traditional name: 2-[(oxolan-2-ylmethyl)sulfanyl]propanoic acid
• Synonyms: 2-[(oxolan-2-ylmethyl)sulfanyl]propanoic acid

Database IDs

• MDL Number: MFCD09929367
• PubChem SID: 164318136
• PubChem CID: 24691133

CALCULATED PROPERTIES

• Acid pKa: 4.329828
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.07878185
• LogD (pH = 7.4): -1.8231806
• Log P: 1.1178968
• Molar Refractivity: 48.0757 cm^3
• Polarizability: 19.05461 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.921

Product Information

• Purity: 95%