2-[3-(methylsulfanyl)phenyl]-2-(thiomorpholin-4-yl)acetic acid

• ChemBase编号: 783216
• 分子式: C13H17NO2S2
• 平均质量: 283.40958
• 单一同位素质量: 283.07007079
• SMILES: c1(C(N2CCSCC2)C(=O)O)cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)C(N1CCSCC1)C(=O)O
• InChI: InChI=1S/C13H17NO2S2/c1-17-11-4-2-3-10(9-11)12(13(15)16)14-5-7-18-8-6-14/h2-4,9,12H,5-8H2,1H3,(H,15,16)
• InChIKey: VRJLZSJIILEBHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(methylsulfanyl)phenyl]-2-(thiomorpholin-4-yl)acetic acid
• IUPAC传统名: [3-(methylsulfanyl)phenyl](thiomorpholin-4-yl)acetic acid
• 别名: [3-(methylthio)phenyl](thiomorpholin-4-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.4464828
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.12390426
• LogD (pH = 7.4): -0.16552663
• Log P: -0.12358513
• 摩尔折射率: 78.5496 cm^3
• 极化性: 30.625809 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -5.74
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4