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

• ChemBase ID: 3499
• Molecular Formular: C6H12O5S
• Molecular Mass: 196.22148
• Monoisotopic Mass: 196.04054448
• SMILES: OC[C@H]1O[C@@H](S)[C@H](O)[C@@H](O)[C@@H]1O
• Canonical SMILES: OC[C@H]1O[C@@H](S)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C6H12O5S/c7-1-2-3(8)4(9)5(10)6(12)11-2/h2-10,12H,1H2/t2-,3-,4+,5-,6+/m1/s1
• InChIKey: JUSMHIGDXPKSID-DVKNGEFBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-sulfanyloxane-3,4,5-triol
• IUPAC Traditional name: @1-thio-β-D-glucopyranose; 1-thio-β-D-glucopyranose
• Synonyms: 1-Thio-Beta-D-Glucopyranose; β-D-Thioglucose; β-D-Glucopyranosyl Mercaptan; 1-THIO-β-D-GLUCOSE

Database IDs

• CAS Number: 10593-29-0
• EC Number: 234-200-6
• PubChem SID: 160966938; 46508390
• PubChem CID: 444809

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.643545
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -1.9657202
• LogD (pH = 7.4): -1.9877576
• Log P: -1.9654307
• Molar Refractivity: 42.1438 cm^3
• Polarizability: 17.49391 Å^3
• Polar Surface Area: 90.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.4
• LOG S: -0.5
• Solubility (Water): 6.26e+01 g/l

PROPERTIES

Physical Property

• Melting Point: 173°C (decomposes)

Safety Information

• Storage Condition: 2-8°C, Desiccate

DETAILS

MP Biomedicals - 02191228

Sodium Salt

DrugBank - DB03859

Drug information: experimental