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

• ChemBase ID: 138298
• Molecular Formular: C6H11NaO5S
• Molecular Mass: 218.20331
• Monoisotopic Mass: 218.02248873
• SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)[S-])O)O)O)O.[Na+]
• Canonical SMILES: OC[C@H]1O[C@@H]([S-])[C@@H]([C@H]([C@@H]1O)O)O.[Na+]
• InChI: InChI=1S/C6H12O5S.Na/c7-1-2-3(8)4(9)5(10)6(12)11-2;/h2-10,12H,1H2;/q;+1/p-1/t2-,3-,4+,5-,6+;/m1./s1
• InChIKey: VKPBZIVFRYLHPT-WNFIKIDCSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanide
• IUPAC Traditional name: sodium [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanide
• Synonyms: 1-β-D-Glucosylthiose; β-D-Thioglucose; Glucothiose; 1-Thio-β-D-glucose sodium salt; β-D-硫葡糖; 葡硫糖; 1-硫代-β-D-葡萄糖 钠盐

Database IDs

• CAS Number: 10593-29-0
• PubChem SID: 162232554
• PubChem CID: 11413308

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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C6H13NaO5S