4-(methylsulfanyl)-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 116174
• Molecular Formular: C13H16N2OS2
• Molecular Mass: 280.40894
• Monoisotopic Mass: 280.07040514
• SMILES: n1c(sc2c1c(SC)ccc2)NCC1OCCC1
• Canonical SMILES: CSc1cccc2c1nc(s2)NCC1CCCO1
• InChI: InChI=1S/C13H16N2OS2/c1-17-10-5-2-6-11-12(10)15-13(18-11)14-8-9-4-3-7-16-9/h2,5-6,9H,3-4,7-8H2,1H3,(H,14,15)
• InChIKey: GARSCHCUURIINY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4-(methylsulfanyl)-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine
• Synonyms: 4-(methylthio)-N-(tetrahydrofuran-2-ylmethyl)-1,3-benzothiazol-2-amine

Database IDs

• PubChem SID: 162107063
• PubChem CID: 71300267

CALCULATED PROPERTIES

• Acid pKa: 14.627687
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3163185
• LogD (pH = 7.4): 3.3172936
• Log P: 3.317306
• Molar Refractivity: 77.8094 cm^3
• Polarizability: 30.80907 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.129

Product Information

• Purity: 95+%