1H-1,3-benzodiazol-2-ylmethanethiol hydrochloride

• ChemBase编号: 144178
• 分子式: C8H9ClN2S
• 平均质量: 200.68846
• 单一同位素质量: 200.01749698
• SMILES: c1ccc2c(c1)[nH]c(n2)CS.Cl
• Canonical SMILES: SCc1nc2c([nH]1)cccc2.Cl
• InChI: InChI=1S/C8H8N2S.ClH/c11-5-8-9-6-3-1-2-4-7(6)10-8;/h1-4,11H,5H2,(H,9,10);1H
• InChIKey: NWPIECKMWKEZHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H-1,3-benzodiazol-2-ylmethanethiol hydrochloride
• IUPAC传统名: 2-mercaptomethylbenzimidazole hydrochloride
• 别名: 1H-Benzimidazol-2-ylmethanethiol hydrochloride

登记号

• MDL号: MFCD09240592
• PubChem SID: 162238395
• PubChem CID: 16835884

理论计算性质

• Acid pKa: 9.61921
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 1.4522083
• LogD (pH = 7.4): 1.6042813
• Log P: 1.6091342
• 摩尔折射率: 47.2384 cm^3
• 极化性: 19.581528 Å^3
• 极化表面积: 28.68 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C8H9ClN2S

详细说明

Sigma Aldrich - CBR00787

Other Notes
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