6-(methylsulfanyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 116253
• Molecular Formular: C8H8N2S2
• Molecular Mass: 196.29252
• Monoisotopic Mass: 196.01289027
• SMILES: c1(nc2c(s1)cc(SC)cc2)N
• Canonical SMILES: CSc1ccc2c(c1)sc(n2)N
• InChI: InChI=1S/C8H8N2S2/c1-11-5-2-3-6-7(4-5)12-8(9)10-6/h2-4H,1H3,(H2,9,10)
• InChIKey: GOZAEIXYKHDTMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methylsulfanyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-(methylsulfanyl)-1,3-benzothiazol-2-amine
• Synonyms: 6-(methylthio)-1,3-benzothiazol-2-amine

Database IDs

• CAS Number: 50850-92-5
• MDL Number: MFCD11845702
• PubChem SID: 162101183
• PubChem CID: 170922

CALCULATED PROPERTIES

• Acid pKa: 16.381096
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5597162
• LogD (pH = 7.4): 2.5965214
• Log P: 2.597013
• Molar Refractivity: 54.0613 cm^3
• Polarizability: 21.63211 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.27

Product Information

• Purity: 95+%