5-(trifluoromethyl)-1,3-benzothiazole-2-thiol

• ChemBase ID: 251971
• Molecular Formular: C8H4F3NS2
• Molecular Mass: 235.2492696
• Monoisotopic Mass: 234.97372579
• SMILES: c1(nc2c(s1)ccc(C(F)(F)F)c2)S
• Canonical SMILES: Sc1sc2c(n1)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C8H4F3NS2/c9-8(10,11)4-1-2-6-5(3-4)12-7(13)14-6/h1-3H,(H,12,13)
• InChIKey: DJRUWESABPZMRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-1,3-benzothiazole-2-thiol
• IUPAC Traditional name: 5-(trifluoromethyl)-1,3-benzothiazole-2-thiol
• Synonyms: 5-(trifluoromethyl)-1,3-benzothiazole-2-thiol

Database IDs

• MDL Number: MFCD01809822
• PubChem SID: 164307881
• PubChem CID: 685979

CALCULATED PROPERTIES

• Acid pKa: 6.5786123
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7353127
• LogD (pH = 7.4): 2.982714
• Log P: 3.7687774
• Molar Refractivity: 50.5855 cm^3
• Polarizability: 19.810295 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): 5.024

Product Information

• Purity: 95%