10-bromo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

• ChemBase ID: 285637
• Molecular Formular: C9H7BrN2OS
• Molecular Mass: 271.13368
• Monoisotopic Mass: 269.94624585
• SMILES: n12c(nc3c(c1=O)ccs3)C(CC2)Br
• Canonical SMILES: BrC1CCn2c1nc1sccc1c2=O
• InChI: InChI=1S/C9H7BrN2OS/c10-6-1-3-12-7(6)11-8-5(9(12)13)2-4-14-8/h2,4,6H,1,3H2
• InChIKey: KYERXSLEXTXTQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-bromo-6-thia-1,8-diazatricyclo[7.3.0.0^3,^7]dodeca-3(7),4,8-trien-2-one
• IUPAC Traditional name: 10-bromo-6-thia-1,8-diazatricyclo[7.3.0.0^3,^7]dodeca-3(7),4,8-trien-2-one
• Synonyms: 10-bromo-6-thia-1,8-diazatricyclo[7.3.0.0^{3,7}]dodeca-3(7),4,8-trien-2-one

Database IDs

• MDL Number: MFCD21602601
• PubChem SID: 180671168
• PubChem CID: 73994747

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7664944
• LogD (pH = 7.4): 1.766781
• Log P: 1.7667847
• Molar Refractivity: 58.9307 cm^3
• Polarizability: 21.406591 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.493

Product Information

• Purity: 95%