10-bromo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one

• ChemBase ID: 285636
• Molecular Formular: C10H9BrN2OS
• Molecular Mass: 285.16026
• Monoisotopic Mass: 283.96189592
• SMILES: n1c2n(c(=O)c3c1scc3)CCCC2Br
• Canonical SMILES: BrC1CCCn2c1nc1sccc1c2=O
• InChI: InChI=1S/C10H9BrN2OS/c11-7-2-1-4-13-8(7)12-9-6(10(13)14)3-5-15-9/h3,5,7H,1-2,4H2
• InChIKey: MTLPASWTTHWHPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-bromo-6-thia-1,8-diazatricyclo[7.4.0.0^3,^7]trideca-3(7),4,8-trien-2-one
• IUPAC Traditional name: 10-bromo-6-thia-1,8-diazatricyclo[7.4.0.0^3,^7]trideca-3(7),4,8-trien-2-one
• Synonyms: 10-bromo-6-thia-1,8-diazatricyclo[7.4.0.0^{3,7}]trideca-3(7),4,8-trien-2-one

Database IDs

• MDL Number: MFCD21602600
• PubChem SID: 180671167
• PubChem CID: 73994746

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2836752
• LogD (pH = 7.4): 2.2841413
• Log P: 2.2841473
• Molar Refractivity: 63.5753 cm^3
• Polarizability: 23.20431 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.902

Product Information

• Purity: 95%