(2S,3R,4S,5R,6R)-2-(ethylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase编号: 153974
• 分子式: C8H16O5S
• 平均质量: 224.27464
• 单一同位素质量: 224.07184461
• SMILES: CCS[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O
• Canonical SMILES: CCS[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C8H16O5S/c1-2-14-8-7(12)6(11)5(10)4(3-9)13-8/h4-12H,2-3H2,1H3/t4-,5+,6+,7-,8+/m1/s1
• InChIKey: CHAHFVCHPSPXOE-HNEXDWKRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4S,5R,6R)-2-(ethylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC传统名: (2S,3R,4S,5R,6R)-2-(ethylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol
• 别名: Ethyl β-D-thiogalactoside; Ethyl-1-thio-β-D-Gal; Ethyl-1-thio-β-D-galactopyranoside; Ethyl-β-D-thiogalactopyranoside; Ethyl 1-Thio-β-D-galactopyranoside; Ethyl 1-Deoxy-1-thio-β-D-galactopyranoside; Ethyl β-D-Thiogalactopyranoside

登记号

• CAS号: 56245-60-4
• MDL号: MFCD00798395
• PubChem SID: 162248113
• PubChem CID: 10466198

理论计算性质

• Acid pKa: 12.482076
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.3253915
• LogD (pH = 7.4): -1.3253951
• Log P: -1.3253915
• 摩尔折射率: 51.5926 cm^3
• 极化性: 21.124384 Å^3
• 极化表面积: 90.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: White Crystalline Solid
• 熔点: 119-120°C

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C8H16O5S

详细说明

Sigma Aldrich - 92320

Application
Ethyl-β-D-thiogalactopyranoside is a derivitized thiogalactopyranoside structurally related to the gene expression inducer isopropyl-1-thio-β-D-galactopyranoside (IPTG).