3-amino-4-hydroxy-1$l^{6}-thiolane-1,1-dione

• ChemBase ID: 13832
• Molecular Formular: C4H9NO3S
• Molecular Mass: 151.18416
• Monoisotopic Mass: 151.03031415
• SMILES: S1(=O)(=O)CC(C(C1)O)N
• Canonical SMILES: OC1CS(=O)(=O)CC1N
• InChI: InChI=1S/C4H9NO3S/c5-3-1-9(7,8)2-4(3)6/h3-4,6H,1-2,5H2
• InChIKey: REXPOWCRPFUCHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-hydroxy-1$l^{6}-thiolane-1,1-dione; 3-amino-4-hydroxy-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-amino-4-hydroxy-1$l^{6}-thiolane-1,1-dione; 3-amino-4-hydroxy-1λ^6-thiolane-1,1-dione
• Synonyms: 4-Amino-3-hydroxytetrahydrothiophene, 1,1-dioxide; 4-Aminotetrahydrothiophene-3-ol 1,1-dioxide

Database IDs

• CAS Number: 55261-00-2
• MDL Number: MFCD00456619
• PubChem SID: 160977139
• PubChem CID: 293713

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

PROPERTIES

Physical Property

• Partition Coefficient: -2.27

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%