2-[4-(methylsulfanyl)-1,2,3,6-tetrahydro-1,3,5-triazin-1-yl]ethan-1-ol hydrobromide

• ChemBase ID: 81446
• Molecular Formular: C6H14BrN3OS
• Molecular Mass: 256.16386
• Monoisotopic Mass: 255.00409508
• SMILES: N1=C(NCN(C1)CCO)SC.Br
• Canonical SMILES: OCCN1CNC(=NC1)SC.Br
• InChI: InChI=1S/C6H13N3OS.BrH/c1-11-6-7-4-9(2-3-10)5-8-6;/h10H,2-5H2,1H3,(H,7,8);1H
• InChIKey: KMOGJVMMVJOFGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(methylsulfanyl)-1,2,3,6-tetrahydro-1,3,5-triazin-1-yl]ethan-1-ol hydrobromide
• IUPAC Traditional name: 2-[4-(methylsulfanyl)-3,6-dihydro-2H-1,3,5-triazin-1-yl]ethanol hydrobromide
• Synonyms: 2-[4-(methylthio)-1,2,3,6-tetrahydro-1,3,5-triazin-1-yl]ethan-1-ol hydrobromide

Database IDs

• MDL Number: MFCD00278439
• PubChem SID: 162068565
• PubChem CID: 2777341

CALCULATED PROPERTIES

• Acid pKa: 15.587601
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6675503
• LogD (pH = 7.4): 0.24846488
• Log P: 0.29196543
• Molar Refractivity: 46.1971 cm^3
• Polarizability: 18.168201 Å^3
• Polar Surface Area: 47.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true