{[(1,3-benzothiazol-2-ylsulfanyl)methyl]sulfanyl}formonitrile

• ChemBase编号: 178701
• 分子式: C9H6N2S3
• 平均质量: 238.35234
• 单一同位素质量: 237.9693112
• SMILES: c1ccc2c(c1)nc(s2)SCSC#N
• Canonical SMILES: N#CSCSc1nc2c(s1)cccc2
• InChI: InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2
• InChIKey: TUBQDCKAWGHZPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[(1,3-benzothiazol-2-ylsulfanyl)methyl]sulfanyl}formonitrile
• IUPAC传统名: {[(1,3-benzothiazol-2-ylsulfanyl)methyl]sulfanyl}formonitrile
• 别名: Thiocyanic Acid (2-Benzothiazolylthio)methyl Ester; 2-(Thiocyanatomethylthio)benzo[d]thiazole; 2-(Thiocyanomethylthio)benzothiazole; Afrotin CRO; Alentisan; Argent; Ascend; Benthiazole; Busan 1030; Busan 71; Delsan 30; Guzafan; Ichiban; KVK 733059; Nusan; Sancelant TMB; Superdavloxan; TCMTB; Tolcide 2230 (90%)

登记号

• CAS号: 21564-17-0
• PubChem SID: 164234611
• PubChem CID: 30692

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6887412
• LogD (pH = 7.4): 3.688755
• Log P: 3.6887553
• 摩尔折射率: 62.5832 cm^3
• 极化性: 25.32992 Å^3
• 极化表面积: 36.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Brown Oil

安全信息

• 保存条件: Refrigerator, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - T535280

Antimicrobial agent used as a substitute for chlorophenols in industrial applications.

参考文献

• Martin, I.D., et al.: Arch. Environ. Contam. Toxicol., 24, 381 (1993)
• Reemtsma, T., et al.: Environ. Sci. Technol., 29, 478 (1993)