6-(methylsulfanyl)-2-(piperazin-1-yl)-1,3-benzothiazole

• ChemBase ID: 116261
• Molecular Formular: C12H15N3S2
• Molecular Mass: 265.3976
• Monoisotopic Mass: 265.0707395
• SMILES: c1(nc2c(s1)cc(SC)cc2)N1CCNCC1
• Canonical SMILES: CSc1ccc2c(c1)sc(n2)N1CCNCC1
• InChI: InChI=1S/C12H15N3S2/c1-16-9-2-3-10-11(8-9)17-12(14-10)15-6-4-13-5-7-15/h2-3,8,13H,4-7H2,1H3
• InChIKey: OGSHYVSPUPVNEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methylsulfanyl)-2-(piperazin-1-yl)-1,3-benzothiazole
• IUPAC Traditional name: 6-(methylsulfanyl)-2-(piperazin-1-yl)-1,3-benzothiazole
• Synonyms: 6-(methylthio)-2-piperazin-1-yl-1,3-benzothiazole

Database IDs

• MDL Number: MFCD11986740
• PubChem SID: 162101497
• PubChem CID: 33678282

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.09384412
• LogD (pH = 7.4): 1.7096629
• Log P: 2.9980545
• Molar Refractivity: 74.5449 cm^3
• Polarizability: 29.800888 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.12

Product Information

• Purity: 95+%