(3R,4S)-3-amino-4-hydroxy-1λ6-thiolane-1,1-dione

• ChemBase ID: 122555
• Molecular Formular: C4H9NO3S
• Molecular Mass: 151.18416
• Monoisotopic Mass: 151.03031415
• SMILES: S1(=O)(=O)C[C@@H]([C@@H](C1)O)N
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@@H]1N
• InChI: InChI=1S/C4H9NO3S/c5-3-1-9(7,8)2-4(3)6/h3-4,6H,1-2,5H2/t3-,4+/m0/s1
• InChIKey: REXPOWCRPFUCHS-IUYQGCFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-3-amino-4-hydroxy-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: (3R,4S)-3-amino-4-hydroxy-1λ^6-thiolane-1,1-dione
• Synonyms: (3R,4S)-3-amino-4-hydroxytetrahydrothiophene 1,1-dioxide

Database IDs

• PubChem SID: 162216908
• PubChem CID: 1380000

CALCULATED PROPERTIES

• Acid pKa: 13.727935
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.9736257
• LogD (pH = 7.4): -3.2827282
• Log P: -2.53567
• Molar Refractivity: 31.1533 cm^3
• Polarizability: 13.809558 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true