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

• ChemBase ID: 229543
• Molecular Formular: C8H6F2N2S2
• Molecular Mass: 232.2734464
• Monoisotopic Mass: 231.99404664
• SMILES: c1(nc2c(s1)cc(SC(F)F)cc2)N
• Canonical SMILES: FC(Sc1ccc2c(c1)sc(n2)N)F
• InChI: InChI=1S/C8H6F2N2S2/c9-7(10)13-4-1-2-5-6(3-4)14-8(11)12-5/h1-3,7H,(H2,11,12)
• InChIKey: ISUPFQHWEVPYBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(difluoromethyl)sulfanyl]-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-[(difluoromethyl)sulfanyl]-1,3-benzothiazol-2-amine
• Synonyms: 6-Difluoromethylsulfanyl-benzothiazol-2-ylamine

Database IDs

• MDL Number: MFCD02696567
• PubChem SID: 164285453
• PubChem CID: 2307352

CALCULATED PROPERTIES

• Acid pKa: 16.329607
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6297917
• LogD (pH = 7.4): 3.6562185
• Log P: 3.6565669
• Molar Refractivity: 54.2391 cm^3
• Polarizability: 21.124445 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 2.973

Product Information

• Purity: 95%