1-{4-[(5,6-dihydro-4H-1,3-thiazin-2-yl)amino]phenyl}ethan-1-one

• ChemBase ID: 229583
• Molecular Formular: C12H14N2OS
• Molecular Mass: 234.31736
• Monoisotopic Mass: 234.08268408
• SMILES: C1(=NCCCS1)Nc1ccc(C(=O)C)cc1
• Canonical SMILES: CC(=O)c1ccc(cc1)NC1=NCCCS1
• InChI: InChI=1S/C12H14N2OS/c1-9(15)10-3-5-11(6-4-10)14-12-13-7-2-8-16-12/h3-6H,2,7-8H2,1H3,(H,13,14)
• InChIKey: KTABGNRIOKVTMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(5,6-dihydro-4H-1,3-thiazin-2-yl)amino]phenyl}ethan-1-one
• IUPAC Traditional name: 1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]ethanone
• Synonyms: 1-[4-(5,6-Dihydro-4H-[1,3]thiazin-2-ylamino)-phenyl]-ethanone

Database IDs

• MDL Number: MFCD02725626
• PubChem SID: 164285493
• PubChem CID: 2384537

CALCULATED PROPERTIES

• Acid pKa: 16.436808
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5149654
• LogD (pH = 7.4): 2.144803
• Log P: 2.1635187
• Molar Refractivity: 69.1425 cm^3
• Polarizability: 25.64683 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.041

Product Information

• Purity: 95%