sodium [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanide hydrate

• ChemBase ID: 178560
• Molecular Formular: C6H13NaO6S
• Molecular Mass: 236.21859
• Monoisotopic Mass: 236.03305342
• SMILES: O1[C@H]([C@H]([C@H]([C@@H]([C@@H]1CO)O)O)O)[S-].O.[Na+]
• Canonical SMILES: OC[C@@H]1O[C@@H]([S-])[C@H]([C@H]([C@@H]1O)O)O.O.[Na+]
• InChI: InChI=1S/C6H12O5S.Na.H2O/c7-1-2-3(8)4(9)5(10)6(12)11-2;;/h2-10,12H,1H2;;1H2/q;+1;/p-1/t2-,3-,4+,5-,6+;;/m1../s1
• InChIKey: FOVTYEYRNBRYMM-UZUGEDCSSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanide hydrate
• IUPAC Traditional name: sodium [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanide hydrate
• Synonyms: 1-Thio-β-D-glucose Sodium Salt Dihydrate

Database IDs

• CAS Number: 10593-29-0
• PubChem SID: 164234470
• PubChem CID: 16213137

CALCULATED PROPERTIES

• Acid pKa: 8.643545
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.9657202
• LogD (pH = 7.4): -1.9877576
• Log P: -1.9654307
• Molar Refractivity: 42.886 cm^3
• Polarizability: 17.64918 Å^3
• Polar Surface Area: 90.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White to Off-White Solid
• Melting Point: 174-176°C

Safety Information

• Storage Condition: -20°C Freezer