(4S,5S)-1,2-dithiane-4,5-diol

• ChemBase ID: 130650
• Molecular Formular: C4H8O2S2
• Molecular Mass: 152.23512
• Monoisotopic Mass: 151.9965715
• SMILES: C1[C@H]([C@@H](CSS1)O)O
• Canonical SMILES: O[C@@H]1CSSC[C@H]1O
• InChI: InChI=1S/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4-/m1/s1
• InChIKey: YPGMOWHXEQDBBV-QWWZWVQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,5S)-1,2-dithiane-4,5-diol
• IUPAC Traditional name: (4S,5S)-1,2-dithiane-4,5-diol
• Synonyms: trans-4,5-Dihydroxy-1,2-dithiane; 反式-1,2-二噻烷-4,5-二醇; 氧化 DTT; 反式-4,5-二羟基-1,2-二噻烷

Database IDs

• CAS Number: 14193-38-5
• EC Number: 238-047-6
• MDL Number: MFCD00006661
• PubChem SID: 162224928; 24893760
• PubChem CID: 445528

CALCULATED PROPERTIES

• Acid pKa: 13.476841
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.59099054
• LogD (pH = 7.4): -0.5909909
• Log P: -0.59099054
• Molar Refractivity: 37.2684 cm^3
• Polarizability: 14.821139 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-132 °C(lit.)

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: ≥99%

DETAILS

Sigma Aldrich - D3511

Linkage
二硫苏糖醇 (DTT) 的氧化型。
包装
1, 5 g in poly bottle