6-[(trifluoromethyl)sulfanyl]-1,3-benzothiazol-2-amine

• ChemBase ID: 6629
• Molecular Formular: C8H5F3N2S2
• Molecular Mass: 250.2639096
• Monoisotopic Mass: 249.98462483
• SMILES: c1(sc2c(n1)ccc(c2)SC(F)(F)F)N
• Canonical SMILES: Nc1nc2c(s1)cc(cc2)SC(F)(F)F
• InChI: InChI=1S/C8H5F3N2S2/c9-8(10,11)15-4-1-2-5-6(3-4)14-7(12)13-5/h1-3H,(H2,12,13)
• InChIKey: PBRVVEXJMLEKMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(trifluoromethyl)sulfanyl]-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-[(trifluoromethyl)sulfanyl]-1,3-benzothiazol-2-amine
• Synonyms: 2-Amino-6-(trifluoromethylthio)benzothiazole; 6-[(Trifluoromethyl)thio]-1,3-benzothiazol-2-amine; 2-Amino-6-(trifluoromethylthio)-1,3-benzothiazole

Database IDs

• CAS Number: 326-45-4
• MDL Number: MFCD00665748
• PubChem SID: 160969936
• PubChem CID: 2735964

CALCULATED PROPERTIES

• Acid pKa: 16.302122
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9153342
• LogD (pH = 7.4): 3.9372349
• Log P: 3.937522
• Molar Refractivity: 54.2879 cm^3
• Polarizability: 20.980497 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Stench
• TSCA Listed: false