2-[(2-oxooxolan-3-yl)sulfanyl]acetic acid

• ChemBase ID: 241049
• Molecular Formular: C6H8O4S
• Molecular Mass: 176.19032
• Monoisotopic Mass: 176.01432974
• SMILES: C1(=O)OCCC1SCC(=O)O
• Canonical SMILES: OC(=O)CSC1CCOC1=O
• InChI: InChI=1S/C6H8O4S/c7-5(8)3-11-4-1-2-10-6(4)9/h4H,1-3H2,(H,7,8)
• InChIKey: GANJLVLIAPOZOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-oxooxolan-3-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(2-oxooxolan-3-yl)sulfanyl]acetic acid
• Synonyms: 2-[(2-oxooxolan-3-yl)sulfanyl]acetic acid

Database IDs

• MDL Number: MFCD11646506
• PubChem SID: 164296959
• PubChem CID: 43091431

CALCULATED PROPERTIES

• Acid pKa: 3.7761812
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.92204
• LogD (pH = 7.4): -3.4699957
• Log P: -0.19683653
• Molar Refractivity: 38.7669 cm^3
• Polarizability: 15.567725 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.902

Product Information

• Purity: 95%