2-{[(5-methyl-1,2-oxazol-3-yl)methyl]sulfanyl}acetic acid

• ChemBase ID: 283597
• Molecular Formular: C7H9NO3S
• Molecular Mass: 187.21626
• Monoisotopic Mass: 187.03031415
• SMILES: n1oc(cc1CSCC(=O)O)C
• Canonical SMILES: Cc1cc(no1)CSCC(=O)O
• InChI: InChI=1S/C7H9NO3S/c1-5-2-6(8-11-5)3-12-4-7(9)10/h2H,3-4H2,1H3,(H,9,10)
• InChIKey: NPAKOYMJSYADNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09859430
• PubChem SID: 180669128
• PubChem CID: 25248479

CALCULATED PROPERTIES

• Acid pKa: 3.8506181
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2045597
• LogD (pH = 7.4): -2.7895465
• Log P: 0.44894674
• Molar Refractivity: 45.9536 cm^3
• Polarizability: 17.287663 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.321

Product Information

• Purity: 95%