(2R,3S,4R)-5-(1,3-dithian-2-yl)pentane-1,2,3,4-tetrol

• ChemBase ID: 165861
• Molecular Formular: C9H18O4S2
• Molecular Mass: 254.36682
• Monoisotopic Mass: 254.06465106
• SMILES: C1CSC(SC1)C[C@H]([C@@H]([C@@H](CO)O)O)O
• Canonical SMILES: OC[C@H]([C@H]([C@@H](CC1SCCCS1)O)O)O
• InChI: InChI=1S/C9H18O4S2/c10-5-7(12)9(13)6(11)4-8-14-2-1-3-15-8/h6-13H,1-5H2/t6-,7-,9+/m1/s1
• InChIKey: QEXXJUJGCKXSRZ-BHNWBGBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4R)-5-(1,3-dithian-2-yl)pentane-1,2,3,4-tetrol
• IUPAC Traditional name: (2R,3S,4R)-5-(1,3-dithian-2-yl)pentane-1,2,3,4-tetrol
• Synonyms: 2-Deoxy-D-arabino-hexose Cyclic 1,3-Propanediyl Mercaptal; 2-Deoxy-D-arabino-hexose Propylene Dithioacetal

Database IDs

• CAS Number: 91294-63-2
• PubChem SID: 162259994
• PubChem CID: 29976894

CALCULATED PROPERTIES

• Acid pKa: 12.908179
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.6240075
• LogD (pH = 7.4): -0.62400883
• Log P: -0.6240075
• Molar Refractivity: 62.5178 cm^3
• Polarizability: 25.262241 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid