2-{[(dimethyl-1,2-oxazol-4-yl)methyl]sulfanyl}acetic acid

• ChemBase ID: 234097
• Molecular Formular: C8H11NO3S
• Molecular Mass: 201.24284
• Monoisotopic Mass: 201.04596422
• SMILES: c1(c(onc1C)C)CSCC(=O)O
• Canonical SMILES: OC(=O)CSCc1c(C)noc1C
• InChI: InChI=1S/C8H11NO3S/c1-5-7(6(2)12-9-5)3-13-4-8(10)11/h3-4H2,1-2H3,(H,10,11)
• InChIKey: UFJHCGXCDQLCMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(dimethyl-1,2-oxazol-4-yl)methyl]sulfanyl}acetic acid
• IUPAC Traditional name: {[(dimethyl-1,2-oxazol-4-yl)methyl]sulfanyl}acetic acid
• Synonyms: {[(3,5-dimethylisoxazol-4-yl)methyl]thio}acetic acid

Database IDs

• MDL Number: MFCD03011609
• PubChem SID: 164290007
• PubChem CID: 2106598

CALCULATED PROPERTIES

• Acid pKa: 4.010427
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7964246
• LogD (pH = 7.4): -2.4486153
• Log P: 0.706401
• Molar Refractivity: 50.9689 cm^3
• Polarizability: 19.032063 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 0.45

Product Information

• Purity: 95%