2-[2-(benzylsulfanyl)-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 117393
• Molecular Formular: C12H11NO2S2
• Molecular Mass: 265.35124
• Monoisotopic Mass: 265.0231206
• SMILES: n1c(scc1CC(=O)O)SCc1ccccc1
• Canonical SMILES: OC(=O)Cc1csc(n1)SCc1ccccc1
• InChI: InChI=1S/C12H11NO2S2/c14-11(15)6-10-8-17-12(13-10)16-7-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,14,15)
• InChIKey: MKWFUPJVSDTSPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(benzylsulfanyl)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(benzylsulfanyl)-1,3-thiazol-4-yl]acetic acid
• Synonyms: [2-(benzylthio)-1,3-thiazol-4-yl]acetic acid

Database IDs

• MDL Number: MFCD08690789
• PubChem SID: 162102652
• PubChem CID: 25766026

CALCULATED PROPERTIES

• Acid pKa: 3.8708887
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9514804
• LogD (pH = 7.4): 0.35861567
• Log P: 3.5887995
• Molar Refractivity: 69.096 cm^3
• Polarizability: 26.827194 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.945

Product Information

• Purity: 95+%