6-bromo-N-methyl-3,4-dihydro-2H-1-benzothiopyran-4-amine

• ChemBase ID: 270446
• Molecular Formular: C10H12BrNS
• Molecular Mass: 258.17798
• Monoisotopic Mass: 256.98738239
• SMILES: c12c(SCCC2NC)ccc(c1)Br
• Canonical SMILES: CNC1CCSc2c1cc(Br)cc2
• InChI: InChI=1S/C10H12BrNS/c1-12-9-4-5-13-10-3-2-7(11)6-8(9)10/h2-3,6,9,12H,4-5H2,1H3
• InChIKey: ADMWZOCUPSQHDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-N-methyl-3,4-dihydro-2H-1-benzothiopyran-4-amine
• IUPAC Traditional name: 6-bromo-N-methyl-3,4-dihydro-2H-1-benzothiopyran-4-amine
• Synonyms: 6-bromo-N-methyl-3,4-dihydro-2H-1-benzothiopyran-4-amine

Database IDs

• MDL Number: MFCD12133498
• PubChem SID: 164326356
• PubChem CID: 43539452

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.36694425
• LogD (pH = 7.4): 0.8694543
• Log P: 2.7729883
• Molar Refractivity: 62.3035 cm^3
• Polarizability: 24.242052 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.933

Product Information

• Purity: 95%