4-{[(4-methyl-1,3-thiazol-2-yl)sulfanyl]methyl}benzoic acid

• ChemBase ID: 234082
• Molecular Formular: C12H11NO2S2
• Molecular Mass: 265.35124
• Monoisotopic Mass: 265.0231206
• SMILES: c1(nc(cs1)C)SCc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)CSc1scc(n1)C
• InChI: InChI=1S/C12H11NO2S2/c1-8-6-16-12(13-8)17-7-9-2-4-10(5-3-9)11(14)15/h2-6H,7H2,1H3,(H,14,15)
• InChIKey: NODWFSIKRNTPCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(4-methyl-1,3-thiazol-2-yl)sulfanyl]methyl}benzoic acid
• IUPAC Traditional name: 4-{[(4-methyl-1,3-thiazol-2-yl)sulfanyl]methyl}benzoic acid
• Synonyms: 4-{[(4-methyl-1,3-thiazol-2-yl)thio]methyl}benzoic acid

Database IDs

• MDL Number: MFCD05263783
• PubChem SID: 164289992
• PubChem CID: 3683918

CALCULATED PROPERTIES

• Acid pKa: 4.0673265
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9080284
• LogD (pH = 7.4): 0.23424628
• Log P: 3.3541539
• Molar Refractivity: 70.0081 cm^3
• Polarizability: 26.717737 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.449

Product Information

• Purity: 95%