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

• ChemBase ID: 155164
• Molecular Formular: C6H12NaO5S
• Molecular Mass: 219.21125
• Monoisotopic Mass: 219.03031377
• SMILES: C(C1C(C(C(C(O1)S)O)O)O)O.[Na]
• Canonical SMILES: OCC1OC(S)C(C(C1O)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
• InChIKey: BHHKGFGJKMSQDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-6-sulfanyloxane-3,4,5-triol sodium
• IUPAC Traditional name: 1-thio-β-D-glucopyranose sodium
• 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
• EC Number: 234-200-6
• MDL Number: MFCD00061630
• PubChem SID: 162249302; 24900369
• PubChem CID: 16220041

CALCULATED PROPERTIES

• 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

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Shipped in: wet ice
• Linear Formula: C6H11O5SNa

DETAILS

Sigma Aldrich - T6375

Packaging
1 g in poly bottle