(2S,3S,4S,5R,6S)-6-(hydroxymethyl)-5-sulfanyloxane-2,3,4-triol

• ChemBase ID: 2886
• Molecular Formular: C6H12O5S
• Molecular Mass: 196.22148
• Monoisotopic Mass: 196.04054448
• SMILES: OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1S
• Canonical SMILES: OC[C@@H]1O[C@H](O)[C@H]([C@@H]([C@H]1S)O)O
• InChI: InChI=1S/C6H12O5S/c7-1-2-5(12)3(8)4(9)6(10)11-2/h2-10,12H,1H2/t2-,3-,4-,5-,6-/m0/s1
• InChIKey: KGSURTOFVLAWDC-RUTHBDMASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4S,5R,6S)-6-(hydroxymethyl)-5-sulfanyloxane-2,3,4-triol
• IUPAC Traditional name: 4-thio-β-D-glucopyranose
• Synonyms: 4-Thio-Beta-D-Glucopyranose; 4-Thio-D-Glucose; 4-Deoxy-4-Thio-Beta-D-Glucopyranose

Database IDs

• PubChem SID: 160966333; 46504652; 46508236; 46505174
• PubChem CID: 46936599

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.493529
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -1.9772933
• LogD (pH = 7.4): -1.980492
• Log P: -1.9772522
• Molar Refractivity: 42.1334 cm^3
• Polarizability: 17.486748 Å^3
• Polar Surface Area: 90.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.36
• LOG S: -0.57
• Solubility (Water): 5.30e+01 g/l

DETAILS

DrugBank - DB03584

Drug information: experimental

DrugBank - DB03188

Drug information: experimental

DrugBank - DB03599

Drug information: experimental