3,4-dihydroxy-1λ6-thiolane-1,1-dione

• ChemBase ID: 113530
• Molecular Formular: C4H8O4S
• Molecular Mass: 152.16892
• Monoisotopic Mass: 152.01432974
• SMILES: S1(=O)(=O)CC(C(C1)O)O
• Canonical SMILES: OC1CS(=O)(=O)CC1O
• InChI: InChI=1S/C4H8O4S/c5-3-1-9(7,8)2-4(3)6/h3-6H,1-2H2
• InChIKey: LDVDYVUZEKIBDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydroxy-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3,4-dihydroxy-1λ^6-thiolane-1,1-dione
• Synonyms: Tetrahydrothiophene-3,4-diol 1,1-dioxide

Database IDs

• CAS Number: 33967-48-5
• MDL Number: MFCD00195965
• PubChem SID: 162099052
• PubChem CID: 85693

CALCULATED PROPERTIES

• Acid pKa: 13.035904
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4287882
• LogD (pH = 7.4): -2.4287891
• Log P: -2.4287882
• Molar Refractivity: 29.4958 cm^3
• Polarizability: 12.99272 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -2.048

Product Information

• Purity: 95+%