(1R,2S,3R,4R)-1-(1,3-dithiolan-2-yl)pentane-1,2,3,4,5-pentol

• ChemBase ID: 144749
• Molecular Formular: C8H16O5S2
• Molecular Mass: 256.33964
• Monoisotopic Mass: 256.04391561
• SMILES: C1CSC(S1)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
• Canonical SMILES: OC[C@H]([C@H]([C@@H]([C@H](C1SCCS1)O)O)O)O
• InChI: InChI=1S/C8H16O5S2/c9-3-4(10)5(11)6(12)7(13)8-14-1-2-15-8/h4-13H,1-3H2/t4-,5-,6+,7-/m1/s1
• InChIKey: LOVIILREBFKRIA-MVIOUDGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,3R,4R)-1-(1,3-dithiolan-2-yl)pentane-1,2,3,4,5-pentol
• IUPAC Traditional name: (1R,2S,3R,4R)-1-(1,3-dithiolan-2-yl)pentane-1,2,3,4,5-pentol
• Synonyms: 2-D-Glucosyl-1,3-dithiolane; D-Glucose, ethylenedithioacetal; 2-D-葡糖基-1,3-二硫戊环; D-葡萄糖，乙烯二硫代缩醛

Database IDs

• CAS Number: 3650-65-5
• EC Number: 222-889-6
• MDL Number: MFCD00051981
• PubChem SID: 24878828; 162238961
• PubChem CID: 107439

CALCULATED PROPERTIES

• Acid pKa: 12.580868
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -1.9743739
• LogD (pH = 7.4): -1.9743768
• Log P: -1.9743739
• Molar Refractivity: 59.5481 cm^3
• Polarizability: 24.119122 Å^3
• Polar Surface Area: 101.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-149 °C(lit.)
• Optical Rotation: [α]20/D -18.47, c = 10% in DMSO

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H16O5S2

DETAILS

Sigma Aldrich - 545473

Packaging
5 g in glass bottle