4-amino-2-bromo-3-hydroxy-1λ6-thiolane-1,1-dione

• ChemBase ID: 310488
• Molecular Formular: C4H8BrNO3S
• Molecular Mass: 230.08022
• Monoisotopic Mass: 228.94082612
• SMILES: S1(=O)(=O)C(C(C(C1)N)O)Br
• Canonical SMILES: NC1CS(=O)(=O)C(C1O)Br
• InChI: InChI=1S/C4H8BrNO3S/c5-4-3(7)2(6)1-10(4,8)9/h2-4,7H,1,6H2
• InChIKey: FNMSLADHZKQCNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-bromo-3-hydroxy-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 4-amino-2-bromo-3-hydroxy-1λ^6-thiolane-1,1-dione
• Synonyms: 4-amino-2-bromotetrahydrothiophene-3-ol 1,1-dioxide

Database IDs

• CAS Number: 146578-03-2
• MDL Number: MFCD02692633

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.6947012
• LogD (pH = 7.4): -2.001633
• Log P: -1.2843225
• Molar Refractivity: 38.5587 cm^3
• Polarizability: 16.814054 Å^3
• Polar Surface Area: 80.39 Å^2