6,6-bis[methyl(methylidene)-λ4-sulfanyl]hexane-1,2,3,4,5-pentol

• ChemBase ID: 295668
• Molecular Formular: C10H22O5S2
• Molecular Mass: 286.40868
• Monoisotopic Mass: 286.0908658
• SMILES: CS(=C)C(C(C(C(C(CO)O)O)O)O)S(=C)C
• Canonical SMILES: OCC(C(C(C(C(S(=C)C)S(=C)C)O)O)O)O
• InChI: InChI=1S/C10H22O5S2/c1-16(2)10(17(3)4)9(15)8(14)7(13)6(12)5-11/h6-15H,1,3,5H2,2,4H3
• InChIKey: DOOAKDMQOZDYJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6-bis[methyl(methylidene)-λ^4-sulfanyl]hexane-1,2,3,4,5-pentol
• IUPAC Traditional name: 6,6-bis[methyl(methylidene)-λ^4-sulfanyl]hexane-1,2,3,4,5-pentol
• Synonyms: D-Glucose diethyl mercaptal; D-葡萄糖-二乙基缩硫醛

Database IDs

• CAS Number: 1941-52-2
• EC Number: 217-728-1
• MDL Number: MFCD00004706
• PubChem SID: 180681199
• PubChem CID: 73995056

CALCULATED PROPERTIES

• Acid pKa: 12.557588
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): 0.13704106
• LogD (pH = 7.4): 0.13703808
• Log P: 0.1370411
• Molar Refractivity: 67.0111 cm^3
• Polarizability: 28.916622 Å^3
• Polar Surface Area: 101.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-128°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%