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

• ChemBase ID: 57736
• Molecular Formular: C10H9NS2
• Molecular Mass: 207.31516
• Monoisotopic Mass: 207.01764129
• SMILES: n1c(csc1S)c1c(C)cccc1
• Canonical SMILES: Sc1scc(n1)c1ccccc1C
• InChI: InChI=1S/C10H9NS2/c1-7-4-2-3-5-8(7)9-6-13-10(12)11-9/h2-6H,1H3,(H,11,12)
• InChIKey: AFWSWVUHGNMUSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13248716
• PubChem SID: 162062499
• PubChem CID: 19990142

CALCULATED PROPERTIES

• Acid pKa: 7.773342
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.953763
• LogD (pH = 7.4): 3.809529
• Log P: 3.955993
• Molar Refractivity: 58.5549 cm^3
• Polarizability: 23.907982 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false