5-phenyl-1,3-thiazole-2-thiol

• ChemBase ID: 806500
• Molecular Formular: C9H7NS2
• Molecular Mass: 193.28858
• Monoisotopic Mass: 193.00199123
• SMILES: s1c(ncc1c1ccccc1)S
• Canonical SMILES: Sc1ncc(s1)c1ccccc1
• InChI: InChI=1S/C9H7NS2/c11-9-10-6-8(12-9)7-4-2-1-3-5-7/h1-6H,(H,10,11)
• InChIKey: MWLSEYMWXVXBOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-1,3-thiazole-2-thiol
• IUPAC Traditional name: 5-phenyl-1,3-thiazole-2-thiol
• Synonyms: 5-PHENYLTHIAZOLE-2-THIOL

Database IDs

• CAS Number: 25445-02-7

CALCULATED PROPERTIES

• Acid pKa: 7.637203
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0503228
• LogD (pH = 7.4): 2.8643262
• Log P: 3.0534272
• Molar Refractivity: 53.6698 cm^3
• Polarizability: 22.149216 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%