(4R,5R)-1,2-dithiane-4,5-diol

• ChemBase ID: 1592
• Molecular Formular: C4H8O2S2
• Molecular Mass: 152.23512
• Monoisotopic Mass: 151.9965715
• SMILES: O[C@H]1CSSC[C@@H]1O
• Canonical SMILES: O[C@H]1CSSC[C@@H]1O
• InChI: InChI=1S/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4-/m0/s1
• InChIKey: YPGMOWHXEQDBBV-IMJSIDKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,5R)-1,2-dithiane-4,5-diol
• IUPAC Traditional name: @dithiane diol
• Synonyms: Dithiane Diol; (4s,5s)-1,2-Dithiane-4,5-Diol

Database IDs

• CAS Number: 16096-98-3
• PubChem SID: 160965049; 46505428; 46506792
• PubChem CID: 439407

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.476841
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.59099054
• LogD (pH = 7.4): -0.5909909
• Log P: -0.59099054
• Molar Refractivity: 37.2684 cm^3
• Polarizability: 14.821139 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.44
• LOG S: -0.33
• Solubility (Water): 7.05e+01 g/l

DETAILS

DrugBank - DB02693

Drug information: experimental

DrugBank - DB01822

Drug information: experimental