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

• ChemBase ID: 269317
• Molecular Formular: C7H12O3S
• Molecular Mass: 176.23338
• Monoisotopic Mass: 176.05071524
• SMILES: C(=O)(O)CSCC1OCCC1
• Canonical SMILES: OC(=O)CSCC1CCCO1
• InChI: InChI=1S/C7H12O3S/c8-7(9)5-11-4-6-2-1-3-10-6/h6H,1-5H2,(H,8,9)
• InChIKey: MJLXXYLWKORWTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09733022
• PubChem SID: 164325227
• PubChem CID: 16786272

CALCULATED PROPERTIES

• Acid pKa: 4.2853885
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6890993
• LogD (pH = 7.4): -2.4244506
• Log P: 0.5491325
• Molar Refractivity: 43.5818 cm^3
• Polarizability: 17.226864 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.612

Product Information

• Purity: 95%