2,5-dimethyl-1,4-dithiane-2,5-diol

• ChemBase ID: 149183
• Molecular Formular: C6H12O2S2
• Molecular Mass: 180.28828
• Monoisotopic Mass: 180.02787162
• SMILES: CC1(CSC(CS1)(C)O)O
• Canonical SMILES: CC1(O)SCC(SC1)(C)O
• InChI: InChI=1S/C6H12O2S2/c1-5(7)3-10-6(2,8)4-9-5/h7-8H,3-4H2,1-2H3
• InChIKey: NHKIYYMFGJBOTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1,4-dithiane-2,5-diol
• IUPAC Traditional name: 2,5-dimethyl-1,4-dithiane-2,5-diol
• Synonyms: 2,5-Dimethyl-1,4-dithiane-2,5-diol; 2,5-Dimethyl-2,5-dihydroxy-p-dithiane; Cyclodithalfarol-705; 1-Mercaptopropanone (dimer); 2,5-Dihydroxy-2,5-dimethyl-1,4-dithiane; 2,5-Dimethyl-2,5-dihydroxy-1,4-dithiane; 1-巯基丙酮（二聚物）; 2,5-二甲基-2,5-二羟基-1,4-二噻烷; 2,5-二甲基-2,5-二羟基-1,4-二噻烷

Database IDs

• CAS Number: 55704-78-4
• EC Number: 259-770-3
• MDL Number: MFCD00010121
• PubChem SID: 162243351
• PubChem CID: 62105
• FEMA ID: 3450
• Flavis Number: 15.006

CALCULATED PROPERTIES

• Acid pKa: 13.205253
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.2723451
• LogD (pH = 7.4): 0.27234444
• Log P: 0.27234513
• Molar Refractivity: 46.8712 cm^3
• Polarizability: 18.462255 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-127 °C
• Organoleptic: alliaceous (onion, garlic); meaty

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95%
• Grade: Kosher
• Empirical Formula (Hill Notation): C6H12O2S2

DETAILS

Sigma Aldrich - W345001

Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle