(2R,3R,4S,5R)-6,6-bis(ethylsulfanyl)hexane-1,2,3,4,5-pentol

• ChemBase ID: 132302
• Molecular Formular: C10H22O5S2
• Molecular Mass: 286.40868
• Monoisotopic Mass: 286.0908658
• SMILES: CCSC([C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)SCC
• Canonical SMILES: CCSC([C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)SCC
• InChI: InChI=1S/C10H22O5S2/c1-3-16-10(17-4-2)9(15)8(14)7(13)6(12)5-11/h6-15H,3-5H2,1-2H3/t6-,7-,8+,9-/m1/s1
• InChIKey: BTOYCPDACQXQRS-LURQLKTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5R)-6,6-bis(ethylsulfanyl)hexane-1,2,3,4,5-pentol
• IUPAC Traditional name: (2R,3R,4S,5R)-6,6-bis(ethylsulfanyl)hexane-1,2,3,4,5-pentol
• Synonyms: D-Glucose diethyl dithioacetal; D-Glucose diethylmercaptal

Database IDs

• CAS Number: 1941-52-2
• EC Number: 217-728-1
• MDL Number: MFCD00004706
• PubChem SID: 162226579; 24895348
• PubChem CID: 657375

CALCULATED PROPERTIES

• Acid pKa: 12.5811825
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -0.7774182
• LogD (pH = 7.4): -0.77742106
• Log P: -0.7774182
• Molar Refractivity: 70.7063 cm^3
• Polarizability: 28.471363 Å^3
• Polar Surface Area: 101.15 Å^2
• Rotatable Bonds: 9
• 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: 2-8°C