3-(6-bromo-2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)propanenitrile

• ChemBase ID: 57711
• Molecular Formular: C10H7BrN2OS
• Molecular Mass: 283.14438
• Monoisotopic Mass: 281.94624585
• SMILES: c1(=O)n(c2c(s1)cc(cc2)Br)CCC#N
• Canonical SMILES: N#CCCn1c(=O)sc2c1ccc(c2)Br
• InChI: InChI=1S/C10H7BrN2OS/c11-7-2-3-8-9(6-7)15-10(14)13(8)5-1-4-12/h2-3,6H,1,5H2
• InChIKey: OUKLOOLPPPWUDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-bromo-2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)propanenitrile
• IUPAC Traditional name: 3-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)propanenitrile
• Synonyms: 3-(6-Bromo-2-oxo-1,3-benzothiazol-3(2H)-yl)propanenitrile

Database IDs

• MDL Number: MFCD13248711
• PubChem SID: 162062474
• PubChem CID: 14268852

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.395278
• LogD (pH = 7.4): 2.395278
• Log P: 2.395278
• Molar Refractivity: 63.2095 cm^3
• Polarizability: 23.95141 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false