2-({[3-(propan-2-yl)-1,2-oxazol-4-yl]methyl}sulfanyl)acetic acid

• ChemBase ID: 283623
• Molecular Formular: C9H13NO3S
• Molecular Mass: 215.26942
• Monoisotopic Mass: 215.06161428
• SMILES: c1(c(noc1)C(C)C)CSCC(=O)O
• Canonical SMILES: CC(c1nocc1CSCC(=O)O)C
• InChI: InChI=1S/C9H13NO3S/c1-6(2)9-7(3-13-10-9)4-14-5-8(11)12/h3,6H,4-5H2,1-2H3,(H,11,12)
• InChIKey: WPGJDEULMXXMNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11215397
• PubChem SID: 180669154
• PubChem CID: 45602145

CALCULATED PROPERTIES

• Acid pKa: 4.108565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3446622
• LogD (pH = 7.4): -1.3432555
• Log P: 1.7503618
• Molar Refractivity: 55.0206 cm^3
• Polarizability: 20.927444 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.199

Product Information

• Purity: 95%