5-methoxy-2-(methylsulfanyl)-1,3-benzothiazole

• ChemBase ID: 292404
• Molecular Formular: C9H9NOS2
• Molecular Mass: 211.30386
• Monoisotopic Mass: 211.01255591
• SMILES: COc1cc2c(sc(SC)n2)cc1
• Canonical SMILES: COc1ccc2c(c1)nc(s2)SC
• InChI: InChI=1S/C9H9NOS2/c1-11-6-3-4-8-7(5-6)10-9(12-2)13-8/h3-5H,1-2H3
• InChIKey: RMUMZYWOHVVMJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-(methylsulfanyl)-1,3-benzothiazole
• IUPAC Traditional name: 5-methoxy-2-(methylsulfanyl)-1,3-benzothiazole
• Synonyms: 5-Methoxy-2-(methylthio)benzo[d]thiazole

Database IDs

• CAS Number: 3507-37-7
• PubChem SID: 180677935
• PubChem CID: 19900012

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2682168
• LogD (pH = 7.4): 3.268267
• Log P: 3.2682676
• Molar Refractivity: 55.8241 cm^3
• Polarizability: 23.050537 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%