4-[(1,3-thiazol-4-ylmethyl)sulfanyl]benzoic acid

• ChemBase ID: 253619
• Molecular Formular: C11H9NO2S2
• Molecular Mass: 251.32466
• Monoisotopic Mass: 251.00747053
• SMILES: n1c(csc1)CSc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)SCc1cscn1
• InChI: InChI=1S/C11H9NO2S2/c13-11(14)8-1-3-10(4-2-8)16-6-9-5-15-7-12-9/h1-5,7H,6H2,(H,13,14)
• InChIKey: FSDWCUKDFDYRLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1,3-thiazol-4-ylmethyl)sulfanyl]benzoic acid
• IUPAC Traditional name: 4-[(1,3-thiazol-4-ylmethyl)sulfanyl]benzoic acid
• Synonyms: 4-[(1,3-thiazol-4-ylmethyl)thio]benzoic acid

Database IDs

• MDL Number: MFCD09373418
• PubChem SID: 164309529
• PubChem CID: 16227932

CALCULATED PROPERTIES

• Acid pKa: 4.097216
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.99068666
• LogD (pH = 7.4): -0.6916599
• Log P: 2.3283944
• Molar Refractivity: 65.5195 cm^3
• Polarizability: 24.937073 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.42

Product Information

• Purity: 95%