2-[(ethylmercurio)sulfanyl]benzoic acid

• ChemBase编号: 2452
• 分子式: C9H10HgO2S
• 平均质量: 382.8295
• 单一同位素质量: 384.01079356
• SMILES: S([Hg]CC)c1ccccc1C(=O)O
• Canonical SMILES: CC[Hg]Sc1ccccc1C(=O)O
• InChI: InChI=1S/C7H6O2S.C2H5.Hg/c8-7(9)5-3-1-2-4-6(5)10;1-2;/h1-4,10H,(H,8,9);1H2,2H3;/q;;+1/p-1
• InChIKey: HXQVQGWHFRNKMS-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 2-[(ethylmercurio)sulfanyl]benzoic acid
• IUPAC传统名: EMT
• 别名: 2-(ethylmercuri-thio)-benzoic acid; ethylmercurithiosalicylic acid; 2-(Ethylmercuriothio)benzoic acid; [(o-carboxyphenyl)thio]ethylmercury; EMT; Thimerosal

登记号

• CAS号: 148-61-8
• PubChem SID: 160965903; 46506518
• PubChem CID: 67361

理论计算性质

JChem

• Acid pKa: 3.6190267
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.47358036
• LogD (pH = 7.4): -1.0737593
• Log P: 2.3534
• 摩尔折射率: 48.9872 cm^3
• 极化性: 26.619383 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.15
• LOG S: -1.92
• 溶解度: 4.63e+00 g/l

详细说明

DrugBank - DB02731

• Drug Groups: experimental
• Description: A topical antiseptic used on skin and mucous membranes. It is also used as a preservative in pharmaceuticals. [PubChem]