3-methyl-3,4-dihydro-2H-1,4-benzothiazine

• ChemBase ID: 235217
• Molecular Formular: C9H11NS
• Molecular Mass: 165.25534
• Monoisotopic Mass: 165.06122036
• SMILES: N1c2c(SCC1C)cccc2
• Canonical SMILES: CC1CSc2c(N1)cccc2
• InChI: InChI=1S/C9H11NS/c1-7-6-11-9-5-3-2-4-8(9)10-7/h2-5,7,10H,6H2,1H3
• InChIKey: OFUZAVQYAIEYET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3,4-dihydro-2H-1,4-benzothiazine
• IUPAC Traditional name: 3-methyl-3,4-dihydro-2H-1,4-benzothiazine
• Synonyms: 3-methyl-3,4-dihydro-2H-1,4-benzothiazine

Database IDs

• MDL Number: MFCD20230546
• PubChem SID: 164291127
• PubChem CID: 10558984

CALCULATED PROPERTIES

• Acid pKa: 19.823238
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.048373
• LogD (pH = 7.4): 2.0594625
• Log P: 2.0596058
• Molar Refractivity: 51.6637 cm^3
• Polarizability: 19.32322 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.635

Product Information

• Purity: 95%