6-bromo-2,3-dihydro-1,3-benzoxazole-2-thione

• ChemBase ID: 287969
• Molecular Formular: C7H4BrNOS
• Molecular Mass: 230.08176
• Monoisotopic Mass: 228.91969675
• SMILES: S=c1oc2cc(Br)ccc2[nH]1
• Canonical SMILES: Brc1ccc2c(c1)oc(=S)[nH]2
• InChI: InChI=1S/C7H4BrNOS/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,(H,9,11)
• InChIKey: LKVJXYIGFOTPGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2,3-dihydro-1,3-benzoxazole-2-thione
• IUPAC Traditional name: 6-bromo-3H-1,3-benzoxazole-2-thione
• Synonyms: 6-Bromobenzo[d]oxazole-2(3H)-thione; 6-bromo-2(3h)-benzoxazolethione

Database IDs

• CAS Number: 24316-84-5
• PubChem SID: 180673500
• PubChem CID: 12657265

CALCULATED PROPERTIES

• Acid pKa: 10.793483
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9902468
• LogD (pH = 7.4): 2.990082
• Log P: 2.990249
• Molar Refractivity: 51.8779 cm^3
• Polarizability: 19.496328 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%; 98%