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

• ChemBase编号: 149183
• 分子式: C6H12O2S2
• 平均质量: 180.28828
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-1,4-dithiane-2,5-diol
• IUPAC传统名: 2,5-dimethyl-1,4-dithiane-2,5-diol
• 别名: 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; 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

登记号

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

理论计算性质

• Acid pKa: 13.205253
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.2723451
• LogD (pH = 7.4): 0.27234444
• Log P: 0.27234513
• 摩尔折射率: 46.8712 cm^3
• 极化性: 18.462255 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 124-127 °C
• 感官: alliaceous (onion, garlic); meaty

安全信息

• 德国WGK号: 3

产品相关信息

• 纯度: 95%
• 级别: Kosher
• Empirical Formula (Hill Notation): C6H12O2S2

详细说明

Sigma Aldrich - W345001

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