(2S,3S,4R,5R)-1,1-bis[methyl(methylidene)-λ4-sulfanyl]hexane-2,3,4,5-tetrol

• ChemBase ID: 177497
• Molecular Formular: C10H22O4S2
• Molecular Mass: 270.40928
• Monoisotopic Mass: 270.09595118
• SMILES: C([C@H](O)[C@@H]([C@H]([C@@H](O)C)O)O)(S(=C)C)S(=C)C
• Canonical SMILES: C[C@@H]([C@@H]([C@H]([C@H](C(S(=C)C)S(=C)C)O)O)O)O
• InChI: InChI=1S/C10H22O4S2/c1-6(11)7(12)8(13)9(14)10(15(2)3)16(4)5/h6-14H,2,4H2,1,3,5H3
• InChIKey: KAIQWIHXUXGKGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4R,5R)-1,1-bis[methyl(methylidene)-λ^4-sulfanyl]hexane-2,3,4,5-tetrol
• IUPAC Traditional name: (2S,3S,4R,5R)-1,1-bis[methyl(methylidene)-λ^4-sulfanyl]hexane-2,3,4,5-tetrol
• Synonyms: 6-Deoxy-L-mannose, diethyl dithioacetal; L-Rhamnose Diethyl Dithioacetal

Database IDs

• CAS Number: 6748-70-5
• PubChem SID: 164233407
• PubChem CID: 29986951

CALCULATED PROPERTIES

• Acid pKa: 12.659652
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.183951
• LogD (pH = 7.4): 1.1839486
• Log P: 1.183951
• Molar Refractivity: 65.4674 cm^3
• Polarizability: 28.25856 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid
• Melting Point: 128-130°C