2-[(2-bromoethyl)sulfanyl]-1,3-benzoxazole

• ChemBase ID: 121819
• Molecular Formular: C9H8BrNOS
• Molecular Mass: 258.13492
• Monoisotopic Mass: 256.95099688
• SMILES: n1c(oc2c1cccc2)SCCBr
• Canonical SMILES: BrCCSc1nc2c(o1)cccc2
• InChI: InChI=1S/C9H8BrNOS/c10-5-6-13-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5-6H2
• InChIKey: DWLOBNUMNJQEDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-bromoethyl)sulfanyl]-1,3-benzoxazole
• IUPAC Traditional name: 2-[(2-bromoethyl)sulfanyl]-1,3-benzoxazole
• Synonyms: 2-((2-bromoethyl)thio)benzo[d]oxazole

Database IDs

• PubChem SID: 162216172
• PubChem CID: 4914691

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2226322
• LogD (pH = 7.4): 3.2226322
• Log P: 3.2226322
• Molar Refractivity: 57.4853 cm^3
• Polarizability: 23.236872 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true