3-[(2-hydroxyethyl)sulfanyl]-6,6-dimethyl-1-(1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-2-benzothiophen-4-one

• ChemBase编号: 129720
• 分子式: C15H17NO2S3
• 平均质量: 339.49598
• 单一同位素质量: 339.04214179
• SMILES: s1ccnc1c1sc(SCCO)c2c1CC(C)(C)CC2=O
• Canonical SMILES: OCCSc1sc(c2c1C(=O)CC(C2)(C)C)c1nccs1
• InChI: InChI=1S/C15H17NO2S3/c1-15(2)7-9-11(10(18)8-15)14(20-6-4-17)21-12(9)13-16-3-5-19-13/h3,5,17H,4,6-8H2,1-2H3
• InChIKey: QILRYFCEXLFIDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-hydroxyethyl)sulfanyl]-6,6-dimethyl-1-(1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-2-benzothiophen-4-one
• IUPAC传统名: 3-[(2-hydroxyethyl)sulfanyl]-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one
• 别名: TB-21007

登记号

• CAS号: 207306-50-1
• PubChem SID: 162224009
• PubChem CID: 6918633
• 维基百科标题: TB-21007

理论计算性质

• Acid pKa: 15.419384
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1732166
• LogD (pH = 7.4): 3.1733263
• Log P: 3.1733277
• 摩尔折射率: 98.9646 cm^3
• 极化性: 34.8315 Å^3
• 极化表面积: 50.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true