2-cyclopentyl-6-(trifluoromethyl)morpholine-3-thione

• ChemBase编号: 282901
• 分子式: C10H14F3NOS
• 平均质量: 253.2844696
• 单一同位素质量: 253.07481973
• SMILES: O1C(C(F)(F)F)CNC(=S)C1C1CCCC1
• Canonical SMILES: S=C1NCC(OC1C1CCCC1)C(F)(F)F
• InChI: InChI=1S/C10H14F3NOS/c11-10(12,13)7-5-14-9(16)8(15-7)6-3-1-2-4-6/h6-8H,1-5H2,(H,14,16)
• InChIKey: AJVMFGWDMZJKEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-6-(trifluoromethyl)morpholine-3-thione
• IUPAC传统名: 2-cyclopentyl-6-(trifluoromethyl)morpholine-3-thione
• 别名: 2-cyclopentyl-6-(trifluoromethyl)morpholine-3-thione

登记号

• MDL号: MFCD21602438
• PubChem SID: 180668432
• PubChem CID: 73994594

理论计算性质

• Acid pKa: 10.226301
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.6292036
• LogD (pH = 7.4): 2.628638
• Log P: 2.634145
• 摩尔折射率: 57.8475 cm^3
• 极化性: 22.26618 Å^3
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.729

产品相关信息

• 纯度: 95%