(4S,5S)-6-(hydroxymethyl)thiane-2,3,4,5-tetrol

• ChemBase ID: 178562
• Molecular Formular: C6H12O5S
• Molecular Mass: 196.22148
• Monoisotopic Mass: 196.04054448
• SMILES: [C@@H]1([C@@H](C(C(SC1CO)O)O)O)O
• Canonical SMILES: OCC1SC(O)C([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C6H12O5S/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4+,5?,6?/m1/s1
• InChIKey: KNWYARBAEIMVMZ-DLABPRKASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,5S)-6-(hydroxymethyl)thiane-2,3,4,5-tetrol
• IUPAC Traditional name: (4S,5S)-6-(hydroxymethyl)thiane-2,3,4,5-tetrol
• Synonyms: 5-Thioglucose; NSC 204984; 5-Thio-D-glucose

Database IDs

• CAS Number: 20408-97-3
• PubChem SID: 164234472
• PubChem CID: 71752530

CALCULATED PROPERTIES

• Acid pKa: 12.410834
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -2.6214085
• LogD (pH = 7.4): -2.6214125
• Log P: -2.6214085
• Molar Refractivity: 42.2742 cm^3
• Polarizability: 17.435747 Å^3
• Polar Surface Area: 101.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true