6-bromo-4-(methylamino)-3,4-dihydro-2H-1λ6-benzothiopyran-1,1-dione

• ChemBase ID: 271019
• Molecular Formular: C10H12BrNO2S
• Molecular Mass: 290.17678
• Monoisotopic Mass: 288.97721163
• SMILES: S1(=O)(=O)c2c(C(CC1)NC)cc(cc2)Br
• Canonical SMILES: CNC1CCS(=O)(=O)c2c1cc(Br)cc2
• InChI: InChI=1S/C10H12BrNO2S/c1-12-9-4-5-15(13,14)10-3-2-7(11)6-8(9)10/h2-3,6,9,12H,4-5H2,1H3
• InChIKey: AUSXOOHJDFBOTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-(methylamino)-3,4-dihydro-2H-1λ^6-benzothiopyran-1,1-dione
• IUPAC Traditional name: 6-bromo-4-(methylamino)-3,4-dihydro-2H-1λ^6-benzothiopyran-1,1-dione
• Synonyms: 6-bromo-4-(methylamino)-3,4-dihydro-2H-1$l^{6}-benzothiopyran-1,1-dione

Database IDs

• MDL Number: MFCD12133582
• PubChem SID: 164326929
• PubChem CID: 43539619

CALCULATED PROPERTIES

• Acid pKa: 19.282255
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3290546
• LogD (pH = 7.4): 0.401939
• Log P: 1.2410469
• Molar Refractivity: 63.416 cm^3
• Polarizability: 25.464825 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 0.803

Product Information

• Purity: 95%