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

• ChemBase ID: 116175
• Molecular Formular: C13H16N2OS2
• Molecular Mass: 280.40894
• Monoisotopic Mass: 280.07040514
• SMILES: c1(nc2c(s1)cc(SC)cc2)NCC1OCCC1
• Canonical SMILES: CSc1ccc2c(c1)sc(n2)NCC1CCCO1
• InChI: InChI=1S/C13H16N2OS2/c1-17-10-4-5-11-12(7-10)18-13(15-11)14-8-9-3-2-6-16-9/h4-5,7,9H,2-3,6,8H2,1H3,(H,14,15)
• InChIKey: OXWJMTCLKCQGEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107029
• PubChem CID: 71300258

CALCULATED PROPERTIES

• Acid pKa: 14.509423
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3143992
• LogD (pH = 7.4): 3.3172693
• Log P: 3.317306
• Molar Refractivity: 77.8094 cm^3
• Polarizability: 30.801521 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.168

Product Information

• Purity: 95+%