4-(hydroxymethyl)-2,5-bis(methylsulfanyl)thiophene-3-carbaldehyde

• ChemBase编号: 192214
• 分子式: C8H10O2S3
• 平均质量: 234.3588
• 单一同位素质量: 233.98429256
• SMILES: c1(c(c(sc1SC)SC)CO)C=O
• Canonical SMILES: CSc1sc(c(c1C=O)CO)SC
• InChI: InChI=1S/C8H10O2S3/c1-11-7-5(3-9)6(4-10)8(12-2)13-7/h3,10H,4H2,1-2H3
• InChIKey: QNJZISJLWABAIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-2,5-bis(methylsulfanyl)thiophene-3-carbaldehyde
• IUPAC传统名: 4-(hydroxymethyl)-2,5-bis(methylsulfanyl)thiophene-3-carbaldehyde

登记号

• PubChem SID: 164248124
• PubChem CID: 778798

理论计算性质

• Acid pKa: 14.206033
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2872665
• LogD (pH = 7.4): 2.2872665
• Log P: 2.2872665
• 摩尔折射率: 60.4013 cm^3
• 极化性: 23.189417 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds