2,3-dihydro(4,5,6,7-2H4)-1,3-benzothiazole-2-thione

• ChemBase编号: 161276
• 分子式: C7H5NS2
• 平均质量: 167.2513
• 单一同位素质量: 166.98634117
• SMILES: c1cccc2c1[nH]c(=S)s2
• Canonical SMILES: S=c1sc2c([nH]1)cccc2
• InChI: InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
• InChIKey: YXIWHUQXZSMYRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dihydro(4,5,6,7-^2H₄)-1,3-benzothiazole-2-thione
• IUPAC传统名: (4,5,6,7-^2H₄)-3H-1,3-benzothiazole-2-thione
• 别名: 2-Benzothiazolethiol-d4; 2-Benzothiazolinethione-d4; 1,3-Benzothiazole-2-thiol-d4; 1,3-Benzothiazole-2-thione-d4; 2,3-Dihydrobenzothiazole-2-thione-d4; 2-Benzothiazolyl Mercaptan-d4; 2-MBT-d4; 2-Mercapto-1H-benzothiazole-d4; 2-Mercaptobenzothiazole-d4; 2-Mercaptobenzthiazole-d4; 2-Sulfanylbenzothiazole-d4; Accel M-d4; Accelerator M-d4; Aero 407-d4; Aero Promoter 412-d4; Benz-1,3-thiazolidine-2-thione-d4; Benzo[d]thiazole-2-thiol-d4; Benzothiazolethiol-d4; Captax-d4; Captax MBT-d4; DT 402-d4; Dermacid-d4; Ekagom G-d4; Kaptaks-d4; Kaptax-d4; Mebetizol-d4; Mebetizole-d4; Mebithizol-d4; Mercaptobenzothiazole-d4; Mercaptobenzthiazole-d4; Mertax-d4; NSC 2041-d4; Nocceler M-d4; Oricel M-d4; 2-Benzothiazolethiol-d4

登记号

• PubChem SID: 162255411
• PubChem CID: 71313699

理论计算性质

• Acid pKa: 10.898007
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.8793824
• LogD (pH = 7.4): 2.879253
• Log P: 2.879384
• 摩尔折射率: 50.6984 cm^3
• 极化性: 19.114162 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Yellow Solid
• 熔点: 178-180°C

安全信息

• 保存条件: -20°C Freezer