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

• ChemBase ID: 286949
• Molecular Formular: C7H4BrNS2
• Molecular Mass: 246.14736
• Monoisotopic Mass: 244.89685313
• SMILES: S=c1sc2cc(Br)ccc2[nH]1
• Canonical SMILES: Brc1ccc2c(c1)sc(=S)[nH]2
• InChI: InChI=1S/C7H4BrNS2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)
• InChIKey: KNFZKHAWHVYFFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2,3-dihydro-1,3-benzothiazole-2-thione
• IUPAC Traditional name: 6-bromo-3H-1,3-benzothiazole-2-thione
• Synonyms: 6-Bromobenzo[d]thiazole-2(3H)-thione

Database IDs

• CAS Number: 51618-30-5
• MDL Number: MFCD09880848
• PubChem SID: 180672480
• PubChem CID: 11322553

CALCULATED PROPERTIES

• Acid pKa: 10.847814
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6481347
• LogD (pH = 7.4): 3.6479895
• Log P: 3.6481366
• Molar Refractivity: 58.3212 cm^3
• Polarizability: 21.813253 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%