1-(6-amino-3,4-dihydro-2H-1,4-benzothiazin-4-yl)ethan-1-one

• ChemBase ID: 260490
• Molecular Formular: C10H12N2OS
• Molecular Mass: 208.28008
• Monoisotopic Mass: 208.06703401
• SMILES: N1(c2cc(N)ccc2SCC1)C(=O)C
• Canonical SMILES: CC(=O)N1CCSc2c1cc(N)cc2
• InChI: InChI=1S/C10H12N2OS/c1-7(13)12-4-5-14-10-3-2-8(11)6-9(10)12/h2-3,6H,4-5,11H2,1H3
• InChIKey: LCVSBRNKUCYBFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-amino-3,4-dihydro-2H-1,4-benzothiazin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
• Synonyms: 1-(6-amino-3,4-dihydro-2H-1,4-benzothiazin-4-yl)ethan-1-one

Database IDs

• MDL Number: MFCD12912766
• PubChem SID: 164316400
• PubChem CID: 45791602

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.42731017
• LogD (pH = 7.4): 0.4429006
• Log P: 0.44310308
• Molar Refractivity: 59.7304 cm^3
• Polarizability: 22.344887 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.475

Product Information

• Purity: 95%