6-bromo-2-(methylsulfanyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 50824
• Molecular Formular: C7H5BrN2OS2
• Molecular Mass: 277.1614
• Monoisotopic Mass: 275.90266679
• SMILES: c12c(c(=O)[nH]c(n1)SC)cc(s2)Br
• Canonical SMILES: CSc1nc2sc(cc2c(=O)[nH]1)Br
• InChI: InChI=1S/C7H5BrN2OS2/c1-12-7-9-5(11)3-2-4(8)13-6(3)10-7/h2H,1H3,(H,9,10,11)
• InChIKey: IOHONOJVTPAGLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-(methylsulfanyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 6-bromo-2-(methylsulfanyl)-3H-thieno[2,3-d]pyrimidin-4-one
• Synonyms: 6-Bromo-2-(methylsulfanyl)thieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD12407813
• PubChem SID: 162055587
• PubChem CID: 45588464

CALCULATED PROPERTIES

• Acid pKa: 8.752975
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0283277
• LogD (pH = 7.4): 3.0119824
• Log P: 3.0285478
• Molar Refractivity: 58.3576 cm^3
• Polarizability: 21.688137 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%