1-({3-[(dimethylamino)methyl]phenyl}sulfanyl)-N,N-dimethylformamide

• ChemBase编号: 275347
• 分子式: C12H18N2OS
• 平均质量: 238.34912
• 单一同位素质量: 238.11398421
• SMILES: C(=O)(Sc1cc(CN(C)C)ccc1)N(C)C
• Canonical SMILES: CN(Cc1cccc(c1)SC(=O)N(C)C)C
• InChI: InChI=1S/C12H18N2OS/c1-13(2)9-10-6-5-7-11(8-10)16-12(15)14(3)4/h5-8H,9H2,1-4H3
• InChIKey: MWIXTTINIZSBDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[(dimethylamino)methyl]phenyl}sulfanyl)-N,N-dimethylformamide
• IUPAC传统名: 1-({3-[(dimethylamino)methyl]phenyl}sulfanyl)-N,N-dimethylformamide
• 别名: 1-({3-[(dimethylamino)methyl]phenyl}sulfanyl)-N,N-dimethylformamide

登记号

• MDL号: MFCD18917334
• PubChem SID: 164331257
• PubChem CID: 54593644

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.661612
• LogD (pH = 7.4): 1.1056621
• Log P: 2.1102648
• 摩尔折射率: 70.6465 cm^3
• 极化性: 27.17265 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.711

产品相关信息

• 纯度: 95%