4-(4-methylphenyl)-1,3-thiazole-2-thiol

• ChemBase ID: 237168
• Molecular Formular: C10H9NS2
• Molecular Mass: 207.31516
• Monoisotopic Mass: 207.01764129
• SMILES: n1c(scc1c1ccc(cc1)C)S
• Canonical SMILES: Cc1ccc(cc1)c1csc(n1)S
• InChI: InChI=1S/C10H9NS2/c1-7-2-4-8(5-3-7)9-6-13-10(12)11-9/h2-6H,1H3,(H,11,12)
• InChIKey: IFHSFJUUGCCKOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylphenyl)-1,3-thiazole-2-thiol
• IUPAC Traditional name: 4-(4-methylphenyl)-1,3-thiazole-2-thiol
• Synonyms: 4-(4-methylphenyl)-1,3-thiazole-2-thiol

Database IDs

• CAS Number: 2103-92-6
• MDL Number: MFCD04037532
• PubChem SID: 164293078
• PubChem CID: 820765

CALCULATED PROPERTIES

• Acid pKa: 7.7673116
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9537318
• LogD (pH = 7.4): 3.8078215
• Log P: 3.955993
• Molar Refractivity: 58.5549 cm^3
• Polarizability: 23.90683 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 3.961

Product Information

• Purity: 95%