[(3-chloro-4-fluorophenyl)carbamothioyl]sulfanide; triethylazanium

• ChemBase编号: 96326
• 分子式: C13H20ClFN2S2
• 平均质量: 322.8927032
• 单一同位素质量: 322.07404655
• SMILES: Fc1c(cc(cc1)NC(=S)[S-])Cl.[NH+](CC)(CC)CC
• Canonical SMILES: [S-]C(=S)Nc1ccc(c(c1)Cl)F.CC[NH+](CC)CC
• InChI: InChI=1S/C7H5ClFNS2.C6H15N/c8-5-3-4(10-7(11)12)1-2-6(5)9;1-4-7(5-2)6-3/h1-3H,(H2,10,11,12);4-6H2,1-3H3
• InChIKey: MCAKMCIGSAYEEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chloro-4-fluorophenyl)carbamothioyl]sulfanide; triethylazanium
• IUPAC传统名: TEAH; [(3-chloro-4-fluorophenyl)carbamothioyl]sulfanide
• 别名: Triethylammonium(3-chloro-4-fluoroanilino)methanedithioate

登记号

• MDL号: MFCD09998143
• PubChem SID: 162082975
• PubChem CID: 2781322

理论计算性质

• Acid pKa: 1.328418
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.6918771
• LogD (pH = 7.4): 2.6913595
• Log P: 3.8344839
• 摩尔折射率: 57.9436 cm^3
• 极化性: 21.665583 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true